English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AR0

Summary

Name:	(2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
Formula:	C22 H18 F3 N3 O4
Formal charge:	0
Formula weight:	445.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
OpenEye OEToolkits	2.0.7	(2~{R})-4-[[4-(1-methylimidazol-2-yl)carbonylphenyl]amino]-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C
InChI	InChI	1.06	InChI=1S/C22H18F3N3O4/c1-28-11-10-26-20(28)19(30)14-4-8-16(9-5-14)27-18(29)12-17(21(31)32)13-2-6-15(7-3-13)22(23,24)25/h2-11,17H,12H2,1H3,(H,27,29)(H,31,32)/t17-/m1/s1
InChIKey	InChI	1.06	CKZMQSBTVXPZGS-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILES	CACTVS	3.385	Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@H](c3ccc(cc3)C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O

224931

数据于2024-09-11公开中

PDB statistics

PDBj update info

Contact PDBj

numon