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PDBeChem : Molecule Descriptors
Molecule : OEN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FWQUIKBOZBJCAG-PAMYDDKSSA-O |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1C(C(N=C1C(C(C)O)C(=O)O)C(=O)O)SC2Cn3cnc[n+]3C2 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H]1C(C(N=C1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2Cn3cnc[n+]3C2 |
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