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Summary Geometry Related PDB entries

EL0

Summary

Name:	(6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
Formula:	C29 H32 Cl N5 O5 S
Formal charge:	0
Formula weight:	598.113 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3~{R})-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H32ClN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1
InChIKey	InChI	1.03	WMRFYICILGNXCX-BWKNWUBXSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
SMILES	CACTVS	3.385	COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)Cl)OC

222415

数据于2024-07-10公开中

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