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SummaryGeometryRelated PDB entries

GKP

Summary
Name:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Formula:C22 H18 O12
Formal charge:0
Formula weight:474.371 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
OpenEye OEToolkits2.0.6(2~{R},3~{R})-2,3-bis[[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]butanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
InChIInChI1.03InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
InChIKeyInChI1.03YDDGKXBLOXEEMN-IABMMNSOSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)=O
SMILESCACTVS3.385OC(=O)[CH](OC(=O)C=Cc1ccc(O)c(O)c1)[CH](OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(c(c1)O)O)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2cc(c(cc2)O)O)C(=O)O
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1C=CC(=O)OC(C(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)C(=O)O)O)O

218853

PDB entries from 2024-04-24

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