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5YD : Summary

Code

5YD

One-letter code

X

Molecule name

4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

Formula

C20 H18 F N3 O3 S

Formal charge

0

Molecular weight

399.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
SMILES OpenEye OEToolkits 2.0.4 c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)

IUPAC InChI key

XVMFFIALWXXWPW-UHFFFAOYSA-N
5YD

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-05

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned