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BioLiP

PDB CCD ID: OPA
Number of entries in BioLiP: 2
Chemical formula: C10 H9 N O6 S
InChI: InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
Name:2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
ChEMBL: CHEMBL138806
DrugBank: DB03102
ZINC: ZINC000002047294
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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