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PDBeChem : Molecule Descriptors
Molecule : CG2
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QZDUXDLOEVJGDG-VMIOUTBZSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1N=C(N)C=CN1C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O |
4 |
SMILES
|
CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO)O[CH]4N5C=CC(=NC5=O)N)[CH](O)[CH]3O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=NC5=O)N)[C@@H](O)[C@H]3O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N |
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