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BioLiP

PDB CCD ID: 774
Number of entries in BioLiP: 2
Chemical formula: C12 H10 N2 O2 S
InChI: InChI=1S/C12H10N2O2S/c13-12(15)8-1-2-9-10(14-8)11-7(3-5-16-9)4-6-17-11/h1-2,4,6H,3,5H2,(H2,13,15)
InChIKey: JQCNDFJWLIDNDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(nc-2c1OCCc3c2scc3)C(=O)N
CACTVS 3.385NC(=O)c1ccc2OCCc3ccsc3c2n1
Name:6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
ChEMBL: CHEMBL4086137
ZINC: ZINC000584905075
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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