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BioLiP

PDB CCD ID: A1AHO
Number of entries in BioLiP: 4
Chemical formula: C29 H29 N O6 S
InChI: InChI=1S/C29H29NO6S/c1-35-24-14-8-21(9-15-24)30(17-18-2-3-18)37(33,34)26-16-25-27(19-4-10-22(31)11-5-19)28(29(26)36-25)20-6-12-23(32)13-7-20/h4-15,18,25-26,29,31-32H,2-3,16-17H2,1H3/t25-,26+,29+/m0/s1
InChIKey: VEBABUQGMLEWKT-IWVFXYMLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC1CC1)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
CACTVS 3.385COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CC2CC2)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(CC2CC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
Name:(1S,2R,4S)-N-(cyclopropylmethyl)-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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