Chemical Components in the PDB

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MZP : Summary

Code

MZP

One-letter code

X

Molecule name

4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-oxido-imidazol-3-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate

Formula

C9 H12 N3 O9 P

Formal charge

-2

Molecular weight

337.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O
SMILES CACTVS 3.341 NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]
SMILES OpenEye OEToolkits 1.5.0 c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N

IUPAC InChI

InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

KTKAFSMJDTUUAN-UUOKFMHZSA-L
MZP

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned