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PDBeChem : Molecule Descriptors
Molecule : 8OK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30) |
2 |
InChIKey
|
InChI |
1.03 |
WGLAXIALKDLESY-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N |
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