BioLiP

PDB

BioLiP

PDB CCD ID:

NVX

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O2

InChI:

InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1

InChIKey:

SWYGPPMJBPTZSH-CVEARBPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O
CACTVS 3.385	Clc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
CACTVS 3.385	Clc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O

Name:

7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

ZINC:

ZINC000263621062

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).