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PDBeChem : Molecule Descriptors
Molecule : 3KO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZROUWOKUKKGJPH-HYBUGGRVSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4 |
4 |
SMILES
|
CACTVS |
3.385 |
CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4 |
|