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PDBeChem : Molecule Descriptors
Molecule : RCA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KBBKHMIEEMSXSM-JVXZTZIISA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C |
|