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BioLiP

PDB CCD ID: 5S8
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N3 O5 S2
InChI: InChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)
InChIKey: CBCKCOMPEQUVAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC
CACTVS 3.385COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
Name:~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
ZINC: ZINC000584905157
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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