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BioLiP

PDB CCD ID: J38
Number of entries in BioLiP: 4
Chemical formula: C10 H10 N2 O3 S
InChI: InChI=1S/C10H8N2O3S/c1-5-9(13)11-7-4-6(10(14)12-15)2-3-8(7)16-5/h2-5H,1H3,(H,11,13)/t5-/m1/s1
InChIKey: YALBEYHVOFQECJ-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2cc(ccc2S1)C(=O)NO
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cc(ccc2S1)C(=O)NO
CACTVS 3.385C[CH]1Sc2ccc(cc2NC1=O)C(=O)NO
CACTVS 3.385C[C@H]1Sc2ccc(cc2NC1=O)C(=O)NO
ACDLabs 12.01O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C
Name:(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid
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)(download the PDF file).
  • 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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