BioLiP

PDB

BioLiP

PDB CCD ID:

GZN

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl2 N4 O2

InChI:

InChI=1S/C21H16Cl2N4O2/c1-26-11-14(9-24-26)25-20(28)17-12-27(10-13-6-7-18(22)19(23)8-13)21(29)16-5-3-2-4-15(16)17/h2-9,11-12H,10H2,1H3,(H,25,28)

InChIKey:

ARDJWVHRRXSBIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(c(c4)Cl)Cl
CACTVS 3.385	Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4ccccc24)cn1

Name:

2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide

ChEMBL:

CHEMBL4451624

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).