Chemical Components in the PDB

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MRU : Summary

Code

MRU

One-letter code

X

Molecule name

5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-S-methyl-1-O-phosphono-5-thio-D-ribulose
OpenEye OEToolkits 1.5.0 [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxo-pentyl] dihydrogen phosphate

Formula

C6 H13 O7 P S

Formal charge

0

Molecular weight

260.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(O)C(O)CSC)COP(=O)(O)O
SMILES CACTVS 3.341 CSC[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CSCC(C(C(=O)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 CSC[C@@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1

IUPAC InChI key

CNSJRYUMVMWNMC-RITPCOANSA-N
MRU

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned