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SummaryGeometryRelated PDB entries

5VD

Summary
Name:methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
Formula:C21 H18 O9
Formal charge:0
Formula weight:414.362 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.4methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21+/m0/s1
InChIKeyInChI1.03ZBSRQGXAWDQXFX-SBOBAANCSA-N
SMILES_CANONICALCACTVS3.385COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O
SMILESCACTVS3.385COC(=O)[CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[CH](O)C[C]1(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)[C@H]1C(=O)OC)O)O
SMILESOpenEye OEToolkits2.0.4CC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)O

223532

건을2024-08-07부터공개중

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