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PDBeChem : Molecule Descriptors
Molecule : NDF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ULQWGBCNOHBNDB-MRVPVSSYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(=O)NC(C(=O)O)Cc1ccccc1 |
4 |
SMILES
|
CACTVS |
3.341 |
OC(=O)[CH](Cc1ccccc1)NC(=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C(=O)O)NC(=O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@H](C(=O)O)NC(=O)C(=O)O |
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