Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : GA3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=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
2 InChIKey InChI 1.03 IXORZMNAPKEEDV-OBDJNFEBSA-N
3 SMILES ACDLabs 10.04 O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
4 SMILES CACTVS 3.341 C[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
5 SMILES OpenEye OEToolkits 1.5.0 CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
6 Canonical SMILES CACTVS 3.341 C[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
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[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