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BioLiP

PDB CCD ID: 7E1
Number of entries in BioLiP: 2
Chemical formula: C30 H27 Cl O7 S
InChI: InChI=1S/C30H27ClO7S/c31-22-6-4-7-24(17-22)38-39(35,36)26-18-25-28(20-13-15-23(32)16-14-20)29(30(26)37-25)21-11-9-19(10-12-21)5-2-1-3-8-27(33)34/h2,4-7,9-17,25-26,30,32H,1,3,8,18H2,(H,33,34)/t25-,26+,30+/m0/s1
InChIKey: FINMBDLAPNASJO-LUXHBGHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
ACDLabs 12.01c1c(ccc(c1)O)C4=C(c2ccc([C@H]=CCCCC(O)=O)cc2)C5C(S(Oc3cc(Cl)ccc3)(=O)=O)CC4O5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CCCCC(=O)O)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCC=Cc1ccc(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)C=CCCCC(=O)O)c5ccc(cc5)O
Name:6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid;
(E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid
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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