Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TP7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
2 InChIKey InChI 1.03 JBJSVEVEEGOEBZ-SCZZXKLOSA-N
3 SMILES CACTVS 3.385 C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
4 SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
5 Canonical SMILES CACTVS 3.385 C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O