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SummaryGeometryRelated PDB entries

LBU

Summary
Name:methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate
Formula:C19 H16 O7
Formal charge:0
Formula weight:356.326 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate
OpenEye OEToolkits2.0.5methyl (2~{S})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(O)ccc1CC2(C(=O)OC)OC(C(=C2c3ccc(cc3)O)O)=O
InChIInChI1.03InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
InChIKeyInChI1.03AEKPZNDJHWFONI-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385COC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILESCACTVS3.385COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILES_CANONICALOpenEye OEToolkits2.0.5COC(=O)[C@@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O
SMILESOpenEye OEToolkits2.0.5COC(=O)C1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O

221051

PDB entries from 2024-06-12

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