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Summary Geometry Related PDB entries

A1H6H

Summary

Name:	5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
Formula:	C30 H33 Cl N4 O3 S
Formal charge:	0
Formula weight:	565.126 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H33ClN4O3S/c1-33-27-11-9-24(17-28(27)34(2)29(33)36)39(37,38)35-14-12-30(13-15-35)18-23(19-30)32-20-21-8-10-25(26(31)16-21)22-6-4-3-5-7-22/h3-11,16-17,23,32H,12-15,18-20H2,1-2H3
InChIKey	InChI	1.06	VXLVVZOFGXUTDP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6

222926

数据于2024-07-24公开中

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