Chemical Components in the PDB

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JC8 : Summary

Code

JC8

One-letter code

X

Molecule name

6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide

Formula

C17 H17 F N4 O

Formal charge

0

Molecular weight

312.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4

IUPAC InChI

InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1

IUPAC InChI key

OTLVFRDBKUDQLP-YWPYICTPSA-N
JC8

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned