Chemical Components in the PDB

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4IU : Summary

Code

4IU

One-letter code

X

Molecule name

2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid

Formula

C16 H18 N2 O6

Formal charge

0

Molecular weight

334.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc13)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cn1c2cc(ccc2nc1COC3C=COC(C3O)CO)C(=O)O
Canonical SMILES CACTVS 3.385 Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O

IUPAC InChI

InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1

IUPAC InChI key

QQZYRRIGHJNGGY-UMVBOHGHSA-N
4IU

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-02

Last modified at

2021-12-10

Status

Released

Obsoleted

Not Assigned