BioLiP

PDB

BioLiP

PDB CCD ID:

A1JL8

Number of entries in BioLiP:

Chemical formula:

C19 H21 F3 N4 O2

InChI:

InChI=1S/C19H21F3N4O2/c1-18(2)8-10-26(13-6-4-3-5-12(13)18)15-11-14(19(20,21)22)24-17(25-15)23-9-7-16(27)28/h3-6,11H,7-10H2,1-2H3,(H,27,28)(H,23,24,25)

InChIKey:

XCSAYKLWHFZVRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(c2c1cccc2)c3cc(nc(n3)NCCC(=O)O)C(F)(F)F)C
CACTVS 3.385	CC1(C)CCN(c2cc(nc(NCCC(O)=O)n2)C(F)(F)F)c3ccccc13

Name:

3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic 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).