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Summary Geometry Related PDB entries

RV2

Summary

Name:	5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid
Synonyms:	5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid TM5484; CHEMBL4210355
Formula:	C19 H13 Cl N2 O5
Formal charge:	0
Formula weight:	384.77 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)
InChIKey	InChI	1.03	MSFCICRWSXXZFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
SMILES	CACTVS	3.385	OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3

223532

PDB entries from 2024-08-07

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