BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATI

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O3

InChI:

InChI=1S/C21H17N3O3/c1-2-16-19(13-7-4-3-5-8-13)23-24-18(25)12-17(22-20(16)24)14-9-6-10-15(11-14)21(26)27/h3-12,22H,2H2,1H3,(H,26,27)

InChIKey:

BMSJJJWMBISUQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c2NC(=CC(=O)n2nc1c3ccccc3)c4cccc(c4)C(O)=O
ACDLabs 12.01	O=C(O)c1cccc(c1)C1=CC(=O)n2nc(c(CC)c2N1)c1ccccc1
OpenEye OEToolkits 2.0.7	CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4ccccc4

Name:

(3M)-3-[(8R)-3-ethyl-7-oxo-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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).