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PDBeChem : Molecule Descriptors
Molecule : A1AMP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C21H26N6O3S/c1-4-22-21(28)16-10-15-19(26-16)23-11-24-20(15)27-18(12(2)3)14-6-5-13-7-8-25-31(29,30)17(13)9-14/h5-6,9-12,18,25H,4,7-8H2,1-3H3,(H,22,28)(H2,23,24,26,27)/t18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
YEZOZCAEAOEUES-SFHVURJKSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C |
4 |
SMILES
|
CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C |
|