BioLiP

PDB

BioLiP

PDB CCD ID:

1JR

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O

InChI:

InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1

InChIKey:

OHFQLOFZGKOEBH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2c3c(n[nH]2)C(=O)N[C@H]3c4cccnc4
CACTVS 3.370	O=C1N[CH](c2cccnc2)c3c([nH]nc13)c4ccccc4
ACDLabs 12.01	O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2c3c(n[nH]2)C(=O)NC3c4cccnc4
CACTVS 3.370	O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4ccccc4

Name:

(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

ZINC:

ZINC000004914309

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).