Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PNY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
2 InChIKey InChI 1.03 ZNXZGRMVNNHPCA-VIFPVBQESA-N
3 SMILES ACDLabs 12.01 O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
4 SMILES CACTVS 3.370 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
6 Canonical SMILES CACTVS 3.370 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O