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BioLiP

PDB CCD ID: 1F8
Number of entries in BioLiP: 8
Chemical formula: C12 H13 N O2 S
InChI: InChI=1S/C12H13NO2S/c1-8-11(12(14)13-6-7-16)9-4-2-3-5-10(9)15-8/h2-5,16H,6-7H2,1H3,(H,13,14)
InChIKey: MMIVKJYKVVAJCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1c2ccccc2oc1C)NCCS
OpenEye OEToolkits 1.7.0Cc1c(c2ccccc2o1)C(=O)NCCS
CACTVS 3.370Cc1oc2ccccc2c1C(=O)NCCS
Name:2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
ZINC: ZINC000064746495
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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