Chemical Components in the PDB

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QLH : Summary

Code

QLH

One-letter code

X

Molecule name

5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

Formula

C16 H15 F3 N4

Formal charge

0

Molecular weight

320.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F
Canonical SMILES CACTVS 3.385 N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F

IUPAC InChI

InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1

IUPAC InChI key

BJXYHBKEQFQVES-NWDGAFQWSA-N
QLH

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-29

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned