BioLiP

PDB

BioLiP

PDB CCD ID:

UG6

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O3 S

InChI:

InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1

InChIKey:

QTKAQJWFVXPIFV-YFKPBYRVSA-N

SMILES:

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

Name:

methyl N-acetyl-L-cysteinate

ZINC:

ZINC000004521105

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).