BioLiP

PDB

BioLiP

PDB CCD ID:

H0B

Number of entries in BioLiP:

Chemical formula:

C20 H15 Cl2 N5 O2

InChI:

InChI=1S/C20H15Cl2N5O2/c1-26-10-13(8-24-26)25-19(28)15-11-27(9-12-4-5-16(21)17(22)7-12)20(29)14-3-2-6-23-18(14)15/h2-8,10-11H,9H2,1H3,(H,25,28)

InChIKey:

SVPAXEMWEZLCLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2nccc3)Cc4ccc(c(c4)Cl)Cl
CACTVS 3.385	Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cccnc24)cn1

Name:

6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide

ChEMBL:

CHEMBL4448440

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).