BioLiP

PDB

BioLiP

PDB CCD ID:

A1AR0

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N3 O4

InChI:

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:

CKZMQSBTVXPZGS-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
ACDLabs 12.01	O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C
CACTVS 3.385	Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
CACTVS 3.385	Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@H](c3ccc(cc3)C(F)(F)F)C(=O)O

Name:

(2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).