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PDBeChem : Molecule Descriptors
Molecule : G5J
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DJZJYVFASQUZKQ-KQYNXXCUSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N |
4 |
SMILES
|
CACTVS |
3.385 |
CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O |
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