BioLiP

PDB

BioLiP

PDB CCD ID:

NQK

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N5 O

InChI:

InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)

InChIKey:

OTSZAULBNXSOMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl

Name:

2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL4542555

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).