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Summary Geometry Related PDB entries

V0S

Summary

Name:	3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
Formula:	C28 H28 Cl N3 O S
Formal charge:	0
Formula weight:	490.059 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	3-chloranyl-~{N}-[4-(methylamino)cyclohexyl]-~{N}-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

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
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
SMILES_CANONICAL	CACTVS	3.385	CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
SMILES	CACTVS	3.385	CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl

223790

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