BioLiP

PDB

BioLiP

PDB CCD ID:

YT4

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O4 S

InChI:

InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1

InChIKey:

FEADQZMKQOMOMD-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	COC(=O)[C@H](CS)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.6	COC(=O)C(CS)NC(=O)OCc1ccccc1
CACTVS 3.385	COC(=O)[CH](CS)NC(=O)OCc1ccccc1

Name:

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate

ZINC:

ZINC000021299148

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).