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PDBeChem : Molecule Descriptors
Molecule : QGA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AHJZPLOICPCLQM-HDEZJCGLSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1 |
4 |
SMILES
|
CACTVS |
3.341 |
OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O |
|