BioLiP

PDB

BioLiP

PDB CCD ID:

GZW

Number of entries in BioLiP:

Chemical formula:

C25 H24 Cl2 N6 O2

InChI:

InChI=1S/C25H24Cl2N6O2/c1-32-13-17(10-30-32)31-24(34)20-14-33(12-15-2-3-21(26)22(27)8-15)25(35)19-11-29-23(9-18(19)20)16-4-6-28-7-5-16/h2-3,8-11,13-14,16,28H,4-7,12H2,1H3,(H,31,34)

InChIKey:

NMTYIOOSUPNCFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cc(nc3)C4CCNCC4)Cc5ccc(c(c5)Cl)Cl
CACTVS 3.385	Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cnc(cc24)C5CCNCC5)cn1

Name:

2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide

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).