BioLiP

PDB

BioLiP

PDB CCD ID:

W9O

Number of entries in BioLiP:

Chemical formula:

C11 H24 N4

InChI:

InChI=1S/C11H24N4/c1-12-6-10-4-2-3-5-11(10)7-15-9-13-8-14-15/h10-14H,2-9H2,1H3/t10-,11+/m1/s1

InChIKey:

RTSPEIWHIPINSG-MNOVXSKESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC[CH]1CCCC[CH]1CN2CNCN2
OpenEye OEToolkits 2.0.7	CNCC1CCCCC1CN2CNCN2
ACDLabs 12.01	CNCC1CCCCC1CN1CNCN1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC[C@H]1CCCC[C@H]1CN2CNCN2

Name:

N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine

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).