Code7ZQ
Name3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
Synonyms
Identifier3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide
FormulaC17 H17 Cl N2 O2
Molecular Weight316.782
SMILESC[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
PubChem2548547
Formal Charge0
Total Atoms39
Total Chiral Atoms1
Total Bonds40
Total Aromatic Bonds12
Networks4
 missing image

This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VUG A Orphan A orphans GPR139 Homo sapiens JNJ-63533054 - Gi1/Beta1/Gamma2 3.2 2021-12-29 10.1038/s41422-021-00591-w

A 2D representation of the interactions of 7ZQ in 7VUG
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:F85 R:R:Y33 31.98 2 Yes Yes 5 7 1 2
R:R:L275 R:R:Y33 4.69 2 No Yes 6 7 1 2
R:R:I80 R:R:V76 4.61 2 Yes Yes 6 7 1 2
R:R:E108 R:R:I80 9.56 2 Yes Yes 5 6 1 1
R:R:I80 R:R:L275 4.28 2 Yes No 6 6 1 1
L:L:?1 R:R:I80 5.42 2 Yes Yes 0 6 0 1
R:R:D84 R:R:E105 6.5 2 Yes No 4 4 2 2
R:R:D84 R:R:E108 11.69 2 Yes Yes 4 5 2 1
R:R:D89 R:R:F85 3.58 0 No Yes 3 5 2 1
R:R:F85 R:R:N271 7.25 2 Yes No 5 6 1 1
L:L:?1 R:R:F85 3.7 2 Yes Yes 0 5 0 1
R:R:E105 R:R:E108 10.15 2 No Yes 4 5 2 1
L:L:?1 R:R:E108 8.05 2 Yes Yes 0 5 0 1
R:R:F109 R:R:I112 5.02 2 Yes No 5 6 1 1
R:R:F109 R:R:Y163 20.63 2 Yes Yes 5 4 1 2
R:R:F109 R:R:W166 20.04 2 Yes Yes 5 5 1 1
R:R:F109 R:R:H187 6.79 2 Yes Yes 5 5 1 2
L:L:?1 R:R:F109 4.63 2 Yes Yes 0 5 0 1
R:R:H113 R:R:I112 6.63 2 Yes No 6 6 2 1
L:L:?1 R:R:I112 5.42 2 Yes No 0 6 0 1
R:R:H113 R:R:Y163 9.8 2 Yes Yes 6 4 2 2
R:R:W166 R:R:Y163 3.86 2 Yes Yes 5 4 1 2
R:R:L183 R:R:Y163 8.21 2 No Yes 5 4 2 2
R:R:H187 R:R:Y163 9.8 2 Yes Yes 5 4 2 2
R:R:P167 R:R:W166 12.16 0 No Yes 4 5 2 1
R:R:L183 R:R:W166 3.42 2 No Yes 5 5 2 1
R:R:I184 R:R:W166 3.52 0 No Yes 4 5 2 1
R:R:H187 R:R:W166 4.23 2 Yes Yes 5 5 2 1
L:L:?1 R:R:W166 6.92 2 Yes Yes 0 5 0 1
R:R:H251 R:R:I169 7.95 0 No No 4 4 2 1
L:L:?1 R:R:I169 7.59 2 Yes No 0 4 0 1
R:R:H264 R:R:W170 8.46 0 No No 3 2 2 1
R:R:S267 R:R:W170 7.41 0 No No 4 2 2 1
L:L:?1 R:R:W170 11.25 2 Yes No 0 2 0 1
R:R:I184 R:R:I248 5.89 0 No No 4 5 2 2
R:R:H187 R:R:R244 5.64 2 Yes Yes 5 5 2 1
R:R:R244 R:R:W241 5 2 Yes Yes 5 8 1 2
R:R:I248 R:R:R244 3.76 0 No Yes 5 5 2 1
R:R:N271 R:R:R244 7.23 2 No Yes 6 5 1 1
L:L:?1 R:R:R244 21.22 2 Yes Yes 0 5 0 1
L:L:?1 R:R:N271 19.81 2 Yes No 0 6 0 1
L:L:?1 R:R:L275 7.36 2 Yes No 0 6 0 1
R:R:D173 R:R:I169 1.4 0 No No 3 4 2 1
L:L:?1 R:R:V263 1.13 2 Yes No 0 3 0 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.54
Average Nodes In Shell30.00
Average Hubs In Shell14.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell39.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VUH A Orphan A orphans GPR139 Homo sapiens JNJ-63533054 - chim(Gs-CtGq)/Beta1/Gamma2 3.22 2021-12-29 10.1038/s41422-021-00591-w

A 2D representation of the interactions of 7ZQ in 7VUH
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:V81 R:R:Y33 5.05 2 Yes Yes 7 7 2 2
R:R:F85 R:R:Y33 22.69 2 No Yes 5 7 2 2
R:R:L275 R:R:Y33 5.86 2 Yes Yes 6 7 1 2
R:R:I112 R:R:V76 3.07 2 Yes Yes 6 7 1 2
R:R:S115 R:R:V76 3.23 2 No Yes 9 7 2 2
R:R:I80 R:R:V81 3.07 2 Yes Yes 6 7 1 2
R:R:D84 R:R:I80 5.6 2 No Yes 4 6 2 1
R:R:F85 R:R:I80 3.77 2 No Yes 5 6 2 1
R:R:E108 R:R:I80 12.3 2 Yes Yes 5 6 2 1
R:R:I80 R:R:L275 2.85 2 Yes Yes 6 6 1 1
L:L:?1 R:R:I80 8.67 2 Yes Yes 0 6 0 1
R:R:L275 R:R:V81 4.47 2 Yes Yes 6 7 1 2
R:R:D84 R:R:E108 11.69 2 No Yes 4 5 2 2
R:R:F85 R:R:L275 3.65 2 No Yes 5 6 2 1
R:R:E105 R:R:F109 4.66 2 No Yes 4 5 2 1
R:R:E105 R:R:W166 8.72 2 No Yes 4 5 2 1
R:R:F109 R:R:H113 4.53 2 Yes Yes 5 6 1 2
R:R:F109 R:R:Y163 22.69 2 Yes Yes 5 4 1 2
R:R:F109 R:R:W166 21.05 2 Yes Yes 5 5 1 1
L:L:?1 R:R:F109 14.8 2 Yes Yes 0 5 0 1
R:R:H113 R:R:I112 3.98 2 Yes Yes 6 6 2 1
R:R:I112 R:R:S115 6.19 2 Yes No 6 9 1 2
R:R:I112 R:R:W241 4.7 2 Yes Yes 6 8 1 1
L:L:?1 R:R:I112 4.34 2 Yes Yes 0 6 0 1
R:R:H113 R:R:Y163 8.71 2 Yes Yes 6 4 2 2
R:R:H113 R:R:H187 10.75 2 Yes Yes 6 5 2 2
R:R:W166 R:R:Y163 2.89 2 Yes Yes 5 4 1 2
R:R:L183 R:R:Y163 8.21 2 No Yes 5 4 2 2
R:R:H187 R:R:Y163 7.62 2 Yes Yes 5 4 2 2
R:R:P167 R:R:W166 10.81 2 Yes Yes 4 5 2 1
R:R:L183 R:R:W166 4.56 2 No Yes 5 5 2 1
R:R:R244 R:R:W166 4 2 Yes Yes 5 5 1 1
L:L:?1 R:R:W166 18.17 2 Yes Yes 0 5 0 1
R:R:I169 R:R:P167 3.39 2 Yes Yes 4 4 1 2
R:R:P167 R:R:Y174 4.17 2 Yes Yes 4 6 2 2
R:R:I169 R:R:W170 16.44 2 Yes No 4 2 1 2
R:R:I169 R:R:Y174 9.67 2 Yes Yes 4 6 1 2
R:R:H251 R:R:I169 5.3 2 No Yes 4 4 1 1
L:L:?1 R:R:I169 10.84 2 Yes Yes 0 4 0 1
R:R:V263 R:R:W170 6.13 0 No No 3 2 2 2
R:R:H187 R:R:V191 9.69 2 Yes Yes 5 5 2 2
R:R:H187 R:R:R244 9.03 2 Yes Yes 5 5 2 1
R:R:C188 R:R:I248 3.27 2 No No 5 5 2 1
R:R:V191 R:R:W241 11.03 0 Yes Yes 5 8 2 1
R:R:F237 R:R:W241 7.02 2 Yes Yes 9 8 2 1
R:R:F237 R:R:N277 8.46 2 Yes No 9 9 2 2
R:R:R244 R:R:W241 5 2 Yes Yes 5 8 1 1
R:R:A274 R:R:W241 9.08 0 No Yes 7 8 2 1
R:R:N277 R:R:W241 7.91 2 No Yes 9 8 2 1
L:L:?1 R:R:W241 4.33 2 Yes Yes 0 8 0 1
R:R:I248 R:R:R244 3.76 2 No Yes 5 5 1 1
R:R:N271 R:R:R244 9.64 2 No Yes 6 5 1 1
L:L:?1 R:R:R244 27.68 2 Yes Yes 0 5 0 1
R:R:M247 R:R:V263 4.56 2 Yes No 4 3 1 2
R:R:M247 R:R:M266 4.33 2 Yes No 4 4 1 2
R:R:M247 R:R:S267 3.07 2 Yes No 4 4 1 1
L:L:?1 R:R:M247 3.22 2 Yes Yes 0 4 0 1
L:L:?1 R:R:I248 4.34 2 Yes No 0 5 0 1
R:R:H251 R:R:N259 3.83 2 No Yes 4 2 1 2
L:L:?1 R:R:H251 11.72 2 Yes No 0 4 0 1
R:R:N259 R:R:V263 2.96 0 Yes No 2 3 2 2
L:L:?1 R:R:S267 6.84 2 Yes No 0 4 0 1
L:L:?1 R:R:N271 10.43 2 Yes No 0 6 0 1
L:L:?1 R:R:L275 7.36 2 Yes Yes 0 6 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength10.21
Average Nodes In Shell37.00
Average Hubs In Shell22.00
Average Links In Shell64.00
Average Links Mediated by Hubs In Shell62.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VUI A Orphan A orphans GPR139 Homo sapiens JNJ-63533054 GTP chim(Gs-CtGq)/Beta1/Gamma2 3.3 2021-12-29 10.1038/s41422-021-00591-w

A 2D representation of the interactions of 7ZQ in 7VUI
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:F85 R:R:Y33 10.32 0 No Yes 5 7 1 2
R:R:E108 R:R:I80 5.47 0 No Yes 5 6 2 1
L:L:?1 R:R:I80 4.34 1 Yes Yes 0 6 0 1
R:R:D84 R:R:F85 8.36 0 No No 4 5 2 1
R:R:D84 R:R:E108 11.69 0 No No 4 5 2 2
L:L:?1 R:R:F85 4.63 1 Yes No 0 5 0 1
R:R:E105 R:R:F109 8.16 1 No Yes 4 5 2 1
R:R:E105 R:R:W166 11.99 1 No Yes 4 5 2 1
R:R:F109 R:R:Y163 11.35 1 Yes Yes 5 4 1 2
R:R:F109 R:R:W166 20.04 1 Yes Yes 5 5 1 1
L:L:?1 R:R:F109 3.7 1 Yes Yes 0 5 0 1
R:R:W166 R:R:Y163 4.82 1 Yes Yes 5 4 1 2
R:R:H187 R:R:Y163 7.62 1 Yes Yes 5 4 2 2
R:R:P167 R:R:W166 9.46 0 No Yes 4 5 2 1
R:R:I184 R:R:W166 4.7 0 No Yes 4 5 2 1
R:R:H187 R:R:W166 5.29 1 Yes Yes 5 5 2 1
L:L:?1 R:R:W166 3.46 1 Yes Yes 0 5 0 1
R:R:P167 R:R:Y174 5.56 0 No No 4 6 2 2
R:R:I169 R:R:W170 9.4 1 Yes Yes 4 2 1 2
R:R:I169 R:R:Y174 6.04 1 Yes No 4 6 1 2
R:R:H251 R:R:I169 3.98 1 No Yes 4 4 1 1
L:L:?1 R:R:I169 21.68 1 Yes Yes 0 4 0 1
R:R:H251 R:R:Y174 8.71 1 No No 4 6 1 2
R:R:I184 R:R:I248 4.42 0 No No 4 5 2 1
R:R:H187 R:R:R244 4.51 1 Yes Yes 5 5 2 1
R:R:R244 R:R:W241 7 1 Yes Yes 5 8 1 2
R:R:N271 R:R:R244 4.82 1 No Yes 6 5 1 1
L:L:?1 R:R:R244 20.3 1 Yes Yes 0 5 0 1
L:L:?1 R:R:I248 8.67 1 Yes No 0 5 0 1
L:L:?1 R:R:H251 5.86 1 Yes No 0 4 0 1
L:L:?1 R:R:N271 14.6 1 Yes No 0 6 0 1
R:R:I80 R:R:V76 3.07 0 Yes Yes 6 7 1 2
R:R:I112 R:R:I80 2.94 0 No Yes 6 6 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.69
Average Nodes In Shell23.00
Average Hubs In Shell12.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell28.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7VUJ A Orphan A orphans GPR139 Homo sapiens JNJ-63533054 GDP chim(Gs-CtGq)/Beta1/Gamma2 3.8 2021-12-29 10.1038/s41422-021-00591-w

A 2D representation of the interactions of 7ZQ in 7VUJ
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E105 R:R:W166 13.08 0 No Yes 4 5 2 1
R:R:F109 R:R:H113 3.39 2 Yes No 5 6 1 2
R:R:F109 R:R:Y163 6.19 2 Yes Yes 5 4 1 2
R:R:F109 R:R:W166 21.05 2 Yes Yes 5 5 1 1
L:L:?1 R:R:F109 10.18 2 Yes Yes 0 5 0 1
L:L:?1 R:R:I112 5.42 2 Yes No 0 6 0 1
R:R:H113 R:R:Y163 7.62 2 No Yes 6 4 2 2
R:R:W166 R:R:Y163 4.82 2 Yes Yes 5 4 1 2
R:R:L183 R:R:Y163 5.86 2 No Yes 5 4 2 2
R:R:P167 R:R:W166 9.46 2 No Yes 4 5 2 1
R:R:L183 R:R:W166 3.42 2 No Yes 5 5 2 1
R:R:I184 R:R:W166 3.52 0 No Yes 4 5 2 1
L:L:?1 R:R:W166 3.46 2 Yes Yes 0 5 0 1
R:R:P167 R:R:Y174 5.56 2 No Yes 4 6 2 2
R:R:I169 R:R:W170 9.4 2 No Yes 4 2 1 2
R:R:H251 R:R:I169 6.63 2 No No 4 4 1 1
L:L:?1 R:R:I169 20.6 2 Yes No 0 4 0 1
R:R:S267 R:R:W170 3.71 0 No Yes 4 2 2 2
R:R:H251 R:R:Y174 11.98 2 No Yes 4 6 1 2
R:R:R244 R:R:W241 6 2 No Yes 5 8 1 2
R:R:N271 R:R:R244 12.05 2 No No 6 5 1 1
L:L:?1 R:R:R244 27.68 2 Yes No 0 5 0 1
R:R:M247 R:R:S267 7.67 0 No No 4 4 1 2
L:L:?1 R:R:M247 5.37 2 Yes No 0 4 0 1
L:L:?1 R:R:I248 8.67 2 Yes No 0 5 0 1
L:L:?1 R:R:H251 9.76 2 Yes No 0 4 0 1
L:L:?1 R:R:N271 11.47 2 Yes No 0 6 0 1
R:R:L275 R:R:T278 4.42 0 No No 6 8 1 2
R:R:C188 R:R:I248 3.27 0 No No 5 5 2 1
L:L:?1 R:R:L275 3.15 2 Yes No 0 6 0 1
R:R:I112 R:R:V76 3.07 0 No No 6 7 1 2
R:R:M247 R:R:M266 1.44 0 No No 4 4 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.58
Average Nodes In Shell25.00
Average Hubs In Shell7.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell25.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.50
Average Interaction Strength9.76
Average Nodes In Shell28.75
Average Hubs In Shell13.75
Average Links In Shell43.25
Average Links Mediated by Hubs In Shell38.50

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)