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PDBeChem : Molecule Descriptors
Molecule : 3R1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SMUCRZPXLSRBNU-LBPRGKRZSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl |
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