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BioLiP

PDB CCD ID: YT4
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COC(=O)[C@H](CS)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.6COC(=O)C(CS)NC(=O)OCc1ccccc1
CACTVS 3.385COC(=O)[CH](CS)NC(=O)OCc1ccccc1
Name:methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
ZINC: ZINC000021299148
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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