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PDBeChem : Molecule Descriptors
Molecule : EXH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18-,19-,21+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
MNNVXLLCYGGFOQ-VNYTWHDVSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F |
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