BioLiP

PDB

BioLiP

PDB CCD ID:

NR8

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N5 O2

InChI:

InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1

InChIKey:

YYQGUWHFXVXQOO-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
CACTVS 3.385	CC[CH](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7	CC[C@@H](CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
OpenEye OEToolkits 2.0.7	CCC(CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O

Name:

2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL4550911

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).