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PDBeChem : Molecule Descriptors
Molecule : 8CP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ICHPBSCTWPZUQK-SHYZEUOFSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(O)OP(O)(NP(=O)(O)O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O |
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