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PDBeChem : Molecule Descriptors
Molecule : KE2
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YBIHVNADQSTKMY-HOTGVXAUSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O |
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