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PDBeChem : Molecule Descriptors
Molecule : DV1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RFYRJQYZBZAHNY-JGKVKWKGSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C=CCNC1=NC2C(C(C(OC2S1)CO)O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
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