BioLiP

PDB

BioLiP

PDB CCD ID:

VRV

Number of entries in BioLiP:

Chemical formula:

C18 H11 Br N2 O2

InChI:

InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

InChIKey:

SVSYJTYGPLVUOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N
CACTVS 3.341	Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3
ACDLabs 10.04	N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3

Name:

6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

ChEMBL:

CHEMBL391586

DrugBank:

DB08705

ZINC:

ZINC000001017885

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).