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Summary Geometry Related PDB entries

MBS

Summary

Name:	R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID
Formula:	C20 H21 N O6 S
Formal charge:	0
Formula weight:	403.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-6-methoxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl]amino}hex-4-ynoic acid
OpenEye OEToolkits	1.5.0	(2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)CC#CCOC
SMILES_CANONICAL	CACTVS	3.341	COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
SMILES	CACTVS	3.341	COCC#CC[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
SMILES	OpenEye OEToolkits	1.5.0	COCC#CCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
InChI	InChI	1.03	InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKey	InChI	1.03	QJKGJGURDPRKGW-LJQANCHMSA-N

250359

PDB entries from 2026-03-11

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