Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

3AS

Summary
Name:(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
Formula:C20 H20 F2 O4
Formal charge:0
Formula weight:362.367 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
OpenEye OEToolkits1.5.0(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)C4
SMILES_CANONICALCACTVS3.341COCc1cc(O)cc2[C@@H]3CC(F)(F)C[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
SMILESCACTVS3.341COCc1cc(O)cc2[CH]3CC(F)(F)C[CH]3[CH](Oc12)c4ccc(O)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CC(C3)(F)F)c4ccc(cc4)O)O
SMILESOpenEye OEToolkits1.5.0COCc1cc(cc2c1OC(C3C2CC(C3)(F)F)c4ccc(cc4)O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03GPFRMIHXGMVMGF-BZSNNMDCSA-N

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon