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PDBeChem : Molecule Descriptors
Molecule : 0EN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JXGIYKRRPGCLFV-JOCHJYFZSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3 |
4 |
SMILES
|
CACTVS |
3.370 |
CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3 |
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