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SummaryGeometryRelated PDB entries

86Y

Summary
Name:(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
Formula:C29 H31 N O4
Formal charge:0
Formula weight:457.561 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
OpenEye OEToolkits2.0.6(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3~{R})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2~{H}-chromen-7-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1N(CCC1C)CCOc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O)C)O
InChIInChI1.03InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
InChIKeyInChI1.03KDVXAPCZVZMPMU-XBBWARJSSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
SMILESCACTVS3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
SMILESOpenEye OEToolkits2.0.6CC1CCN(C1)CCOc2ccc(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O

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PDB entries from 2024-07-17

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