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PDBeChem : Molecule Descriptors
Molecule : 2UH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H26N6O12P2/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CGASFCBZSMWGLJ-PMXXHBEXSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O |
4 |
SMILES
|
CACTVS |
3.385 |
CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CCC(=O)NCCCNC1=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[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 |
1.9.2 |
CCC(=O)NCCCNC1=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1 |
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