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BioLiP

PDB CCD ID: G91
Number of entries in BioLiP: 2
Chemical formula: C29 H28 F N O5
InChI: InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
InChIKey: OXWBLBDJUUJFFV-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF
CACTVS 3.385Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
CACTVS 3.385Oc1ccc2c(OCCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
ACDLabs 12.01c1c(ccc(c1)C5C2=C(CCOc3c2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF
Name:(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
ChEMBL: CHEMBL4437985
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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