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BioLiP

PDB CCD ID: YFC
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N O5 S
InChI: InChI=1S/C24H21NO5S/c1-14-5-7-15(8-6-14)20(28)12-25-17-11-16(9-10-21(17)31-13-22(25)29)24(30)23-18(26)3-2-4-19(23)27/h5-11,30H,2-4,12-13H2,1H3
InChIKey: HDRZEYNYUNDCGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O
Name:2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-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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