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Summary Geometry Related PDB entries

GNI

Summary

Name:	(3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
Formula:	C26 H20 Cl2 N2 O5
Formal charge:	0
Formula weight:	511.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[3-(4-{[2-(2,4-dichlorophenoxy)ethyl]carbamoyl}-5-phenylisoxazol-3-yl)phenyl]acetic acid
OpenEye OEToolkits	1.5.0	2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4ccc(OCCNC(=O)c2c(onc2c1cc(ccc1)CC(=O)O)c3ccccc3)c(Cl)c4
SMILES_CANONICAL	CACTVS	3.341	OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl
SMILES	CACTVS	3.341	OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C26H20Cl2N2O5/c27-19-9-10-21(20(28)15-19)34-12-11-29-26(33)23-24(18-8-4-5-16(13-18)14-22(31)32)30-35-25(23)17-6-2-1-3-7-17/h1-10,13,15H,11-12,14H2,(H,29,33)(H,31,32)
InChIKey	InChI	1.03	HINPKGVWVQYESB-UHFFFAOYSA-N

222926

PDB entries from 2024-07-24

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