BioLiP

PDB

BioLiP

PDB CCD ID:

NTW

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O

InChI:

InChI=1S/C15H18N4O/c1-9-14-12(8-13(20)17-15(14)19-18-9)11-4-2-10(3-5-11)6-7-16/h8,10-11H,2-6H2,1H3,(H2,17,18,19,20)/t10-,11-

InChIKey:

ZPCWQNHNXIMUEY-XYPYZODXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n[nH]c2NC(=O)C=C([C@H]3CC[C@@H](CC3)CC#N)c12
OpenEye OEToolkits 2.0.7	Cc1c2c([nH]n1)NC(=O)C=C2C3CCC(CC3)CC#N
CACTVS 3.385	Cc1n[nH]c2NC(=O)C=C([CH]3CC[CH](CC3)CC#N)c12

Name:

2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile

ChEMBL:

CHEMBL4645814

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).