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PDBeChem : Molecule Descriptors
Molecule : 1KV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AOKPSAUXHJHABU-QYZOEREBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
4 |
SMILES
|
CACTVS |
3.370 |
CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC |
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