BioLiP

PDB

BioLiP

PDB CCD ID:

AV6

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2

InChI:

InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H

InChIKey:

RBGFUFBYYJRGBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O
ACDLabs 12.01	N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4
CACTVS 3.352	Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34

Name:

4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol;
4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL

ChEMBL:

CHEMBL1822156

ZINC:

ZINC000000232252

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).