Chemical Components in the PDB

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HLK : Summary

Code

HLK

One-letter code

X

Molecule name

~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine

Formula

C13 H11 F4 N3

Formal charge

0

Molecular weight

285.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F
Canonical SMILES CACTVS 3.385 Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F

IUPAC InChI

InChI=1S/C13H11F4N3/c14-9-3-1-8(2-4-9)7-19-10-5-11(13(15,16)17)20-12(18)6-10/h1-6H,7H2,(H3,18,19,20)

IUPAC InChI key

NVURBNAAKDVJHE-UHFFFAOYSA-N
HLK

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

2018-12-13

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned