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PDBeChem : Molecule Descriptors
Molecule : GME
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZGEYCCHDTIDZAE-BYPYZUCNSA-N |
3 |
SMILES
|
ACDLabs |
11.02 |
O=C(OC)CCC(C(=O)O)N |
4 |
SMILES
|
CACTVS |
3.352 |
COC(=O)CC[CH](N)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
COC(=O)CCC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
COC(=O)CC[C@H](N)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
COC(=O)CC[C@@H](C(=O)O)N |
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