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PDBeChem : Molecule Descriptors
Molecule : PLK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YMKBKDGGJWGJOL-GFCCVEGCSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O |
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