Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SMX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
2 InChIKey InChI 1.03 OLVCFLKTBJRLHI-AXAPSJFSSA-N
3 SMILES ACDLabs 12.01 O=C(O)C=2N4C(=O)C(NC(=O)C(O)c1ccccc1)C4SCC=2CSc3nnnn3C
4 SMILES CACTVS 3.370 Cn1nnnc1SCC2=C(N3[CH](SC2)[CH](NC(=O)[CH](O)c4ccccc4)C3=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O
6 Canonical SMILES CACTVS 3.370 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O