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BioLiP

PDB CCD ID: BXW
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N O3 S
InChI: InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey: PMIQHWMFUZMWOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc2NC(=O)CSc2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(=O)O)SCC(=O)N2
ACDLabs 12.01O=C(O)c2ccc1c(SCC(=O)N1)c2
Name:3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
ZINC: ZINC000098208711
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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