BioLiP

PDB

BioLiP

PDB CCD ID:

A1EE1

Number of entries in BioLiP:

Chemical formula:

C24 H19 N3 O2

InChI:

InChI=1S/C24H19N3O2/c1-15-7-9-16(10-8-15)21-20-22(26-25-21)24(29)27(18-11-13-19(28)14-12-18)23(20)17-5-3-2-4-6-17/h2-14,23,28H,1H3,(H,25,26)/t23-/m1/s1

InChIKey:

AEPWKCPPMQLIPX-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)c2[nH]nc3C(=O)N([C@H](c4ccccc4)c23)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2c3c(n[nH]2)C(=O)N(C3c4ccccc4)c5ccc(cc5)O
CACTVS 3.385	Cc1ccc(cc1)c2[nH]nc3C(=O)N([CH](c4ccccc4)c23)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2c3c(n[nH]2)C(=O)N([C@@H]3c4ccccc4)c5ccc(cc5)O

Name:

(4~{R})-5-(4-hydroxyphenyl)-3-(4-methylphenyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

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).