Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MPM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H20N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5-6,15H,4,7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-6+/t12-/m1/s1
2 InChIKey InChI 1.03 CFHOMAMSGWRSCJ-CHJAJTDHSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O)C
4 SMILES CACTVS 3.341 CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC(C)(N=Cc1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O
6 Canonical SMILES CACTVS 3.341 CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O