Chemical Components in the PDB

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HLQ : Summary

Code

HLQ

One-letter code

X

Molecule name

~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine

Formula

C15 H15 F4 N3

Formal charge

0

Molecular weight

313.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F
Canonical SMILES CACTVS 3.385 Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F

IUPAC InChI

InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)

IUPAC InChI key

AUZFKJZRALGBMB-UHFFFAOYSA-N
HLQ

wwPDB Information

Atom count

37 (22 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