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PDBeChem : Molecule Descriptors
Molecule : 50O
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FHJUPPRBBPCLDY-ZDUSSCGKSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C |
|