BioLiP

PDB

BioLiP

PDB CCD ID:

3A8

Number of entries in BioLiP:

Chemical formula:

C17 H13 N3 O2

InChI:

InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1

InChIKey:

RPZICXOAOIBXJT-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O
CACTVS 3.385	Oc1ccc(cc1)[CH]2NC(=O)c3[nH]nc(c4ccccc4)c23
CACTVS 3.385	Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23
ACDLabs 12.01	O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4

Name:

(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

ZINC:

ZINC000000429283

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).