BioLiP

PDB

BioLiP

PDB CCD ID:

RSM

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3 S

InChI:

InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14+/m0/s1

InChIKey:

HOKSMYPIXLKSMM-JKYUHCHBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H](CC[S@](=O)C)C(=O)NC
OpenEye OEToolkits 1.5.0	CC(=O)NC(CCS(=O)C)C(=O)NC
CACTVS 3.341	CNC(=O)[CH](CC[S](C)=O)NC(C)=O
ACDLabs 10.04	O=C(NC(C(=O)NC)CCS(=O)C)C
CACTVS 3.341	CNC(=O)[C@H](CC[S@@](C)=O)NC(C)=O

Name:

(2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide

ZINC:

ZINC000024966365

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).