BioLiP

PDB

BioLiP

PDB CCD ID:

8C2

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3

InChI:

InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15)

InChIKey:

CUPRVIDJDATUMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)CNC2CCCCC2
ACDLabs 12.01	Cc1n[NH]c(C)c1CNC1CCCCC1
CACTVS 3.385	Cc1[nH]nc(C)c1CNC2CCCCC2

Name:

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine

ZINC:

ZINC000036864465

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).