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PDBeChem : Molecule Descriptors
Molecule : O2E
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)/t11-,12-,14+,16+,17+,18-,19-,21+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PARUKYQAUVQKHU-OKSCULGPSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1C(C(=NC1C(C(C)O)C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)OC[C@H](C=O)N |
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