BioLiP

PDB

BioLiP

PDB CCD ID:

A1IM2

Number of entries in BioLiP:

Chemical formula:

C30 H24 F3 N3 O5

InChI:

InChI=1S/C30H24F3N3O5/c31-30(32,33)24-23(35-27(41-24)21-6-2-1-3-7-21)26(38)34-22-14-12-19(13-15-22)18-8-10-20(11-9-18)25(37)36-29(28(39)40)16-4-5-17-29/h1-3,6-15H,4-5,16-17H2,(H,34,38)(H,36,37)(H,39,40)

InChIKey:

KCKYDKRAHWWVSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC(=O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc(c(o2)C(F)(F)F)C(=O)Nc3ccc(cc3)c4ccc(cc4)C(=O)NC5(CCCC5)C(=O)O

Name:

1-[[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonylamino]phenyl]phenyl]carbonylamino]cyclopentane-1-carboxylic acid;
1-(4'-(2-phenyl-5-(trifluoromethyl)oxazole-4-carboxamido)-[1,1'-biphenyl]-4-carboxamido)cyclopentane-1-carboxylic 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).