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BioLiP

PDB CCD ID: A1ABV
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O3 S
InChI: InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1
InChIKey: POZDFSDLONLUBY-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O
OpenEye OEToolkits 2.0.7CC(C)N1CC(c2ccccc2S1(=O)=O)O
CACTVS 3.385CC(C)N1C[CH](O)c2ccccc2[S]1(=O)=O
ACDLabs 12.01CC(C)N1CC(O)c2ccccc2S1(=O)=O
CACTVS 3.385CC(C)N1C[C@@H](O)c2ccccc2[S]1(=O)=O
Name:(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
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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