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PDBeChem : Molecule Descriptors
Molecule : L5E
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JKSZJUHJLDPZJQ-JTQLQIEISA-O |
3 |
SMILES
|
CACTVS |
3.385 |
[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br |
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