BioLiP

PDB

BioLiP

PDB CCD ID:

V0H

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O4

InChI:

InChI=1S/C19H16ClN3O4/c20-13-1-6-18-17(9-13)19(25)23(12-22-18)10-14(24)11-27-16-4-2-15(3-5-16)26-8-7-21/h1-6,9,12,14,24H,8,10-11H2/t14-/m0/s1

InChIKey:

UUOYDPMSIUVIEL-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1OCC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O
CACTVS 3.385	O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
CACTVS 3.385	O[C@H](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1OCC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O

Name:

2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile;
2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile

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).