Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X8Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
2 InChIKey InChI 1.03 FAKRSMQSSFJEIM-RQJHMYQMSA-N
3 SMILES ACDLabs 10.04 O=C(O)C1N(C(=O)C(C)CS)CCC1
4 SMILES CACTVS 3.352 C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
5 SMILES OpenEye OEToolkits 1.6.1 CC(CS)C(=O)N1CCCC1C(=O)O
6 Canonical SMILES CACTVS 3.352 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O