Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PSZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21)
2 InChIKey InChI 1.03 SUKBSASAEROGCJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O
4 SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O
6 Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O