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PDBeChem : Molecule Descriptors
Molecule : AR7
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H16N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4-5,11-12H,1-3,7H2,(H4,8,9,10)/p+1/t4-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GJQTZIGWTNAHJO-BYPYZUCNSA-O |
3 |
SMILES
|
ACDLabs |
12.01 |
OC(O)C(N)CCCN\C(=[NH2+])N |
4 |
SMILES
|
CACTVS |
3.370 |
N[CH](CCCNC(N)=[NH2+])C(O)O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(CC(C(O)O)N)CNC(=[NH2+])N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
N[C@@H](CCCNC(N)=[NH2+])C(O)O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(C[C@@H](C(O)O)N)CNC(=[NH2+])N |
|