Chemical Components in the PDB

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RMB : Summary

Code

RMB

One-letter code

X

Molecule name

N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H17 N2 O7 P

Formal charge

0

Molecular weight

344.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1cc(ccc12)C)C(O)C3O
SMILES CACTVS 3.341 Cc1ccc2n(cnc2c1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 Cc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

IUPAC InChI key

HGUDFQQPANTQEU-LPWJVIDDSA-N
RMB

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned