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Summary Geometry Related PDB entries

Q90

Summary

Name:	4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:	C27 H20 Cl N O7 S
Formal charge:	0
Formula weight:	537.968 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1M)-3-([1,1'-biphenyl]-4-sulfonamido)-2'-(carboxymethoxy)-4'-chloro[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits	2.0.7	4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(OCC(=O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccccc2)c(cc1)C(=O)O
InChI	InChI	1.06	InChI=1S/C27H20ClNO7S/c28-20-9-13-22(25(15-20)36-16-26(30)31)19-8-12-23(27(32)33)24(14-19)29-37(34,35)21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-15,29H,16H2,(H,30,31)(H,32,33)
InChIKey	InChI	1.06	YDWRNRQOOLQJFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2
SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4OCC(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4OCC(=O)O)Cl

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PDB entries from 2026-01-28

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