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BioLiP

PDB CCD ID: 7K6
Number of entries in BioLiP: 2
Chemical formula: C31 H31 Br O8 S
InChI: InChI=1S/C31H31BrO8S/c32-22-10-16-25(17-11-22)40-41(36,37)27-19-26-29(20-6-12-23(33)13-7-20)30(31(27)39-26)21-8-14-24(15-9-21)38-18-4-2-1-3-5-28(34)35/h6-17,26-27,31,33H,1-5,18-19H2,(H,34,35)/t26-,27+,31+/m0/s1
InChIKey: LOWYNLSOJMLTPE-SWFBWHSRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
CACTVS 3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
ACDLabs 12.01C=2(C4CC(S(=O)(=O)Oc1ccc(cc1)Br)C(C=2c3ccc(cc3)OCCCCCCC(O)=O)O4)c5ccc(cc5)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O
Name:7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
ZINC: ZINC000584905398
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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