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Summary Geometry Related PDB entries

A1ATJ

Summary

Name:	4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid
Formula:	C18 H11 Cl N2 O2 S
Formal charge:	0
Formula weight:	354.81 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid
OpenEye OEToolkits	2.0.7	4-[7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)c1nc(c2sccn21)c1ccccc1Cl
InChI	InChI	1.06	InChI=1S/C18H11ClN2O2S/c19-14-4-2-1-3-13(14)15-17-21(9-10-24-17)16(20-15)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)
InChIKey	InChI	1.06	UZPLHTCMPRDETI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C(=O)O)Cl

250359

PDB entries from 2026-03-11

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