Chemical Components in the PDB

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MBZ : Summary

Code

MBZ

One-letter code

N

Molecule name

1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(4-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H17 N2 O6 P

Formal charge

0

Molecular weight

328.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c(cccc12)C)CC3O
SMILES CACTVS 3.341 Cc1cccc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1ncn2C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 Cc1cccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/t10-,11+,12+/m0/s1

IUPAC InChI key

ZNNQATJVEJKFID-QJPTWQEYSA-N
MBZ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2000-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned