BioLiP

PDB

BioLiP

PDB CCD ID:

8WS

Number of entries in BioLiP:

Chemical formula:

C11 H21 N3 O3

InChI:

InChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1

InChIKey:

RWBIXQSLRNBRKV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
OpenEye OEToolkits 1.7.6	CC(=O)NCCCC[C@@H](C(=O)NC)NC(=O)C
OpenEye OEToolkits 1.7.6	CC(=O)NCCCCC(C(=O)NC)NC(=O)C
CACTVS 3.385	CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O

Name:

(2S)-2,6-diacetamido-N-methyl-hexanamide

ZINC:

ZINC000056870888

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).