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BioLiP

PDB CCD ID: 3AS
Number of entries in BioLiP: 2
Chemical formula: C20 H20 F2 O4
InChI: InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
InChIKey: GPFRMIHXGMVMGF-BZSNNMDCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCc1cc(O)cc2[C@@H]3CC(F)(F)C[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
CACTVS 3.341COCc1cc(O)cc2[CH]3CC(F)(F)C[CH]3[CH](Oc12)c4ccc(O)cc4
ACDLabs 10.04FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)C4
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1OC(C3C2CC(C3)(F)F)c4ccc(cc4)O)O
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CC(C3)(F)F)c4ccc(cc4)O)O
Name:(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
ChEMBL: CHEMBL236720
DrugBank: DB07036
ZINC: ZINC000014972457
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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