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PDBeChem : Molecule Descriptors
Molecule : I9K
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H22N2O11S/c27-17-9-15-16(22(32)14-4-2-1-3-13(14)21(15)31)10-18(17)38(36,37)26-7-5-25(6-8-26)19(28)11-24(35,23(33)34)12-20(29)30/h1-4,9-10,27,35H,5-8,11-12H2,(H,29,30)(H,33,34)/t24-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
BDGXYHKLUUUHLU-XMMPIXPASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@@](CC(=O)O)(C(=O)O)O)O |
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