Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LPA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
2 InChIKey InChI 1.03 AGBQKNBQESQNJD-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCCCC1SSCC1
4 SMILES CACTVS 3.370 OC(=O)CCCC[CH]1CCSS1
5 SMILES OpenEye OEToolkits 1.7.2 C1CSSC1CCCCC(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)CCCC[C@@H]1CCSS1
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C1CSS[C@@H]1CCCCC(=O)O