BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMA

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O3 S

InChI:

InChI=1S/C7H16N2O3S/c1-13(11,12)5-4-6(8)2-3-7(9)10/h6H,2-5,8H2,1H3,(H2,9,10)/t6-/m0/s1

InChIKey:

HHYQWTBEYJJQQR-LURJTMIESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(CCC(N)=O)CCS(C)(=O)=O
CACTVS 3.385	C[S](=O)(=O)CC[C@@H](N)CCC(N)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CCC(CCC(=O)N)N
CACTVS 3.385	C[S](=O)(=O)CC[CH](N)CCC(N)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CC[C@H](CCC(=O)N)N

Name:

(4S)-4-amino-6-(methanesulfonyl)hexanamide

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).