BioLiP

PDB

BioLiP

PDB CCD ID:

D9T

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O2

InChI:

InChI=1S/C14H21N3O2/c1-17-9-11(5-6-12(17)18)13(19)16-10-14(15)7-3-2-4-8-14/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,19)

InChIKey:

OYMFRGAWSOVJKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2
OpenEye OEToolkits 2.0.6	CN1C=C(C=CC1=O)C(=O)NCC2(CCCCC2)N

Name:

~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

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).