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BioLiP

PDB CCD ID: A1LWP
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N O4 S
InChI: InChI=1S/C20H21NO4S/c1-12(2)8-9-21-14-10-13(6-7-17(14)26-11-18(21)24)20(25)19-15(22)4-3-5-16(19)23/h6-8,10,22H,3-5,9,11H2,1-2H3
InChIKey: HUDLPHGXXZAIFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCN1c2cc(ccc2SCC1=O)C(=O)C3=C(CCCC3=O)O)C
CACTVS 3.385CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)C3=C(O)CCCC3=O
Name:4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-1,4-benzothiazin-3-one
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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