Chemical Components in the PDB

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1XD : Summary

Code

1XD

One-letter code

X

Molecule name

N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
OpenEye OEToolkits 1.7.6 N-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

Formula

C21 H15 F2 N3 O3 S

Formal charge

0

Molecular weight

427.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
SMILES CACTVS 3.385 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F
Canonical SMILES CACTVS 3.385 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F

IUPAC InChI

InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)

IUPAC InChI key

YECCIJSXGJHBSG-UHFFFAOYSA-N
1XD

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-24

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned