BioLiP

PDB

BioLiP

PDB CCD ID:

V0E

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O3

InChI:

InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1

InChIKey:

GABJHGXONDUXIN-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O
CACTVS 3.385	O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O

Name:

2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile;
2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile

ZINC:

ZINC000014093050

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).