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PDBeChem : Molecule Descriptors
Molecule : 32S
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RKIAGDNYTCWCNV-LURJTMIESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc2c1[se]ccc1nc2 |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1c[nH]c2cc[se]c12)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c[se]c2c1[nH]cc2CC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c[se]c2c1[nH]cc2C[C@@H](C(=O)O)N |
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