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PDBeChem : Molecule Descriptors
Molecule : ADP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XTWYTFMLZFPYCI-KQYNXXCUSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
4 |
SMILES
|
CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
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