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BioLiP

PDB CCD ID: 7JY
Number of entries in BioLiP: 2
Chemical formula: C31 H31 Cl O8 S
InChI: InChI=1S/C31H31ClO8S/c32-22-6-5-7-25(18-22)40-41(36,37)27-19-26-29(20-9-13-23(33)14-10-20)30(31(27)39-26)21-11-15-24(16-12-21)38-17-4-2-1-3-8-28(34)35/h5-7,9-16,18,26-27,31,33H,1-4,8,17,19H2,(H,34,35)/t26-,27+,31+/m0/s1
InChIKey: PNGZUHNZQOIDIO-SWFBWHSRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O
ACDLabs 12.01C=1(C3CC(C(C=1c2ccc(cc2)OCCCCCCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
Name:7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
ZINC: ZINC000584905427
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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