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Summary Geometry Related PDB entries

A1BL6

Summary

Name:	(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
Formula:	C19 H14 F3 N3 O3 S
Formal charge:	0
Formula weight:	421.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
OpenEye OEToolkits	3.1.0.0	2-[2-phenylazanyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1)NC(=O)c1sc(Nc2ccccc2)nc1CC(=O)O
InChI	InChI	1.06	InChI=1S/C19H14F3N3O3S/c20-19(21,22)11-6-8-13(9-7-11)23-17(28)16-14(10-15(26)27)25-18(29-16)24-12-4-2-1-3-5-12/h1-9H,10H2,(H,23,28)(H,24,25)(H,26,27)
InChIKey	InChI	1.06	JBIGLZIDGUEFSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2nc(c(s2)C(=O)Nc3ccc(cc3)C(F)(F)F)CC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2nc(c(s2)C(=O)Nc3ccc(cc3)C(F)(F)F)CC(=O)O

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PDB entries from 2026-02-18

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