|
PDBeChem : Molecule Descriptors
Molecule : 0UV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ |
2 |
InChIKey
|
InChI |
1.03 |
WSTUJEXAPHIEIM-FEGDYQJNSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
CC(C)NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[CH](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)NC(=O)C1CCC(CC1)N\2c3cc(ccc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O |
|