Chemical Components in the PDB

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IIM : Summary

Code

IIM

One-letter code

X

Molecule name

4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1~{H}-imidazol-5-yl]pyridine

Formula

C21 H16 F N3 O S

Formal charge

0

Molecular weight

377.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
Canonical SMILES CACTVS 3.385 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

IUPAC InChI

InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1

IUPAC InChI key

CDMGBJANTYXAIV-MHZLTWQESA-N
IIM

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-22

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned