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BioLiP

PDB CCD ID: A1AHS
Number of entries in BioLiP: 4
Chemical formula: C28 H27 N O6 S
InChI: InChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1
InChIKey: OHHYVRZRCKOELO-BXTSTYNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2cc(OC)ccc21
CACTVS 3.385COc1ccc2N(CCCc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
CACTVS 3.385COc1ccc2N(CCCc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
Name:4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
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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