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BioLiP

PDB CCD ID: A1AHY
Number of entries in BioLiP: 1
Chemical formula: C31 H33 N O6 S
InChI: InChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m1/s1
InChIKey: RPRGKRWEFAPSPF-XHWIWGEHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@H]3C[C@H]4O[C@@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
CACTVS 3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
Name:(1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
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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