V0S

3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide

Created:	2020-06-11
Last modified:	2020-09-30

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2 entries where V0S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	22

2D diagram of V0S

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Chemical Component Summary
Name	3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-chloranyl-~{N}-[4-(methylamino)cyclohexyl]-~{N}-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
Formula	C₂₈ H₂₈ Cl N₃ O S
Molecular Weight	490.059
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5(CCC(N(C(c2c(c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)CC5)NC
SMILES	CACTVS	3.385	CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl
Canonical SMILES	CACTVS	3.385	CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl
InChI	InChI	1.03	InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-
InChIKey	InChI	1.03	VFSUUTYAEQOIMW-YHBQERECSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.