Chemical Components in the PDB

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MPM : Summary

Code

MPM

One-letter code

X

Molecule name

(1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1R)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-1-methylpropyl]phosphonic acid
OpenEye OEToolkits 1.5.0 [(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butan-2-yl]phosphonic acid

Formula

C12 H20 N2 O8 P2

Formal charge

0

Molecular weight

382.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O)C
SMILES CACTVS 3.341 CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)(N=Cc1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O

IUPAC InChI

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

IUPAC InChI key

CFHOMAMSGWRSCJ-CHJAJTDHSA-N
MPM

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned