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PDBeChem : Molecule Descriptors
Molecule : Q6Y
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GMRCLEMCHGYDSY-KRWDZBQOSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(cn2ccnc2c1CN3CCN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C |
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