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BioLiP

PDB CCD ID: W6H
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N O3 S
InChI: InChI=1S/C11H13NO3S/c1-12(7-11(14)15-2)10(13)4-3-9-5-6-16-8-9/h3-6,8H,7H2,1-2H3/b4-3+
InChIKey: XQYMSCAMMFMULA-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)CN(C)C(=O)/C=C/c1cscc1
ACDLabs 12.01O=C(/C=C/c1ccsc1)N(C)CC(=O)OC
OpenEye OEToolkits 2.0.7CN(CC(=O)OC)C(=O)C=Cc1ccsc1
OpenEye OEToolkits 2.0.7CN(CC(=O)OC)C(=O)/C=C/c1ccsc1
CACTVS 3.385COC(=O)CN(C)C(=O)C=Cc1cscc1
Name:methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate
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)(download the PDF file).
  • 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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