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BioLiP

PDB CCD ID: GNR
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N2 O3 S
InChI: InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
InChIKey: UKDWCJNGBPZOBU-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341ONC(=O)C[C@H]1Sc2ccccc2NC1=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC(=O)C(S2)CC(=O)NO
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO
CACTVS 3.341ONC(=O)C[CH]1Sc2ccccc2NC1=O
ACDLabs 10.04O=C1Nc2c(SC1CC(=O)NO)cccc2
Name:2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE
DrugBank: DB02036
ZINC: ZINC000000126407
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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