Chemical Components in the PDB

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1DD : Summary

Code

1DD

One-letter code

X

Molecule name

1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
OpenEye OEToolkits 1.7.6 1-(4-fluorophenyl)sulfonyl-2-methyl-benzimidazole

Formula

C14 H11 F N2 O2 S

Formal charge

0

Molecular weight

290.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C
SMILES CACTVS 3.370 Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F
Canonical SMILES CACTVS 3.370 Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3

IUPAC InChI key

SMGZHCSEIBBFEJ-UHFFFAOYSA-N
1DD

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-20

Last modified at

2014-01-24

Status

Released

Obsoleted

Not Assigned