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BioLiP

PDB CCD ID: WD8
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N O3 S
InChI: InChI=1S/C11H15NO3S/c1-8(2)12(6-10(13)15-3)11(14)9-4-5-16-7-9/h4-5,7-8H,6H2,1-3H3
InChIKey: AEHZWZVCFANNEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N(CC(=O)OC)C(C)C)c1ccsc1
CACTVS 3.385COC(=O)CN(C(C)C)C(=O)c1cscc1
OpenEye OEToolkits 2.0.7CC(C)N(CC(=O)OC)C(=O)c1ccsc1
Name:methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate
ZINC: ZINC000047951765
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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