BioLiP

PDB

BioLiP

PDB CCD ID:

3KC

Number of entries in BioLiP:

Chemical formula:

C20 H12 Cl N3 O

InChI:

InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)

InChIKey:

JBHMPWHPXOOFNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
ACDLabs 11.02	Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O

Name:

3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

ZINC:

ZINC000044460339

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).