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PDBeChem : Molecule Descriptors
Molecule : YG8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C18H25N7O13P2/c19-15-10-16(22-5-21-15)25(7-23-10)18-14(29)12(27)9(37-18)4-35-40(32,33)38-39(30,31)34-3-8-11(26)13(28)17(36-8)24-2-1-20-6-24/h1-2,5-9,11-14,17-18,26-29H,3-4H2,(H,30,31)(H,32,33)(H2,19,21,22)/t8-,9-,11-,12-,13-,14-,17-,18-/m1/s1 |
2 |
InChIKey
|
InChI |
1.06 |
CBBKIMDNCBIDSI-ZZJFPLALSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cncc3)C(O)C2O)C(O)C1O |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5ccnc5)[CH](O)[CH]3O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cn(cn1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5ccnc5)[C@@H](O)[C@H]3O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O |
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