BioLiP

PDB

BioLiP

PDB CCD ID:

H08

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N4 O2

InChI:

InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-6-8-15(22)9-7-14)21(28)18-5-3-2-4-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)

InChIKey:

VTJCHYFOBHSRGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl

Name:

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

ChEMBL:

CHEMBL4544795

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).