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SummaryGeometryRelated PDB entries

J2X

Summary
Name:(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one
Formula:C30 H26 O4
Formal charge:0
Formula weight:450.525 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H26O4/c31-19-30(17-21-6-10-25(32)11-7-21)18-28-24(14-20-4-2-1-3-5-20)15-23(16-27(28)29(30)34)22-8-12-26(33)13-9-22/h1-13,15-16,31-33H,14,17-19H2/t30-/m0/s1
InChIKeyInChI1.03OCWYWPXFECTDDD-PMERELPUSA-N
SMILES_CANONICALCACTVS3.385OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
SMILESCACTVS3.385OC[C]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)Cc2cc(cc3c2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O

223790

PDB entries from 2024-08-14

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