|
PDBeChem : Molecule Descriptors
Molecule : 5WF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AHBFBRPGNOVEBK-LJQANCHMSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC1(COC1)C(=O)N2CCC[CH](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC1(COC1)C(=O)N2CCCC(C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
|