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PDBeChem : Molecule Descriptors
Molecule : 9YM
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QHLVFXGQUJCQEL-MYALOSSISA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)O)O)N)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)c1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)N)O |
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