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SummaryGeometryRelated PDB entries

HVD

Summary
Name:(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
Formula:C21 H30 O2
Formal charge:0
Formula weight:314.462 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
OpenEye OEToolkits2.0.64-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
InChIInChI1.03InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyInChI1.03YWEZXUNAYVCODW-RBUKOAKNSA-N
SMILES_CANONICALCACTVS3.385CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
SMILESCACTVS3.385CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
SMILESOpenEye OEToolkits2.0.6CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O

221051

PDB entries from 2024-06-12

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