BioLiP

PDB

BioLiP

PDB CCD ID:

NQQ

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N5 O2

InChI:

InChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23)

InChIKey:

MSNMXJGUICGVME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
CACTVS 3.385	CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12

Name:

2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL4572689

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).