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PDBeChem : Molecule Descriptors
Molecule : C5B
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YFYNOWXBIBKGHB-FBCQKBJTSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C1(N)CC(C(=O)O)CC1 |
4 |
SMILES
|
CACTVS |
3.341 |
N[C]1(CC[CH](C1)C(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CC(CC1C(=O)O)(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@]1(CC[C@H](C1)C(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N |
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