BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECH

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O

InChI:

InChI=1S/C12H18N2O/c1-14-12(15)11(13)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,13H2,1H3,(H,14,15)/t11-/m1/s1

InChIKey:

LLYRTUKTZDQAQG-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[CH](N)CCCc1ccccc1
OpenEye OEToolkits 2.0.7	CNC(=O)C(CCCc1ccccc1)N
OpenEye OEToolkits 2.0.7	CNC(=O)[C@@H](CCCc1ccccc1)N
CACTVS 3.385	CNC(=O)[C@H](N)CCCc1ccccc1

Name:

(2~{R})-2-azanyl-~{N}-methyl-5-phenyl-pentanamide

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).