BioLiP

PDB

BioLiP

PDB CCD ID:

A1CA3

Number of entries in BioLiP:

Chemical formula:

C14 H26 N2 O2

InChI:

InChI=1S/C14H26N2O2/c1-2-3-4-5-6-10-13(17)16-12-9-7-8-11-15-14(12)18/h12H,2-11H2,1H3,(H,15,18)(H,16,17)

InChIKey:

MVDRULJBGMOKJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC(=O)N[CH]1CCCCNC1=O
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CCCCCCCC(=O)N[C@@H]1CCCCNC1=O
ACDLabs 14.52 OpenEye OEToolkits 3.1.0.0	CCCCCCCC(=O)NC1CCCCNC1=O

Name:

N-[(3R)-2-oxoazepan-3-yl]octanamide

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).