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GA3

Summary
Name:GIBBERELLIN A3
Synonyms:(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Formula:C19 H22 O6
Formal charge:0
Formula weight:346.374 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
SMILES_CANONICALCACTVS3.341C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
SMILESCACTVS3.341C[C]12[CH](O)C=C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[CH]([CH]23)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
SMILESOpenEye OEToolkits1.5.0CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
InChIInChI1.03InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChIKeyInChI1.03IXORZMNAPKEEDV-OBDJNFEBSA-N

217705

PDB entries from 2024-03-27

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