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PDBeChem : Molecule Descriptors
Molecule : CKY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PKXSVHQEPFONSZ-FIPFOOKPSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
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