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DBI : Summary

Code

DBI

One-letter code

X

Molecule name

PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C14 H19 N2 O7 P

Formal charge

0

Molecular weight

358.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O)CO
SMILES CACTVS 3.341 Cc1cc2ncn([CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O)c2cc1C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1

IUPAC InChI key

JIABVZWSYKDHDJ-SYQHCUMBSA-N
DBI

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned