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PDBeChem : Molecule Descriptors
Molecule : 354
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H23N5O8S/c21-20-23-14-6-5-12(9-13(14)18(29)24-20)34(32,33)25-11-3-1-10(2-4-11)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,17,22,25,28,32-33H,7-8H2,(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-,17?/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JWYUKMCUDBSRPA-MYJWUSKBSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(NC(O)c1ccc(cc1)NS(O)(O)c3cc2c(nc(nc2O)N)cc3)CCC(=O)O |
4 |
SMILES
|
CACTVS |
3.341 |
Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[CH](O)N[CH](CCC(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(NC(CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(N[C@@H](CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O |
|