Chemical Components in the PDB

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H92 : Summary

Code

H92

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H18 F N3 O

Formal charge

0

Molecular weight

311.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(cc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4)C(=O)N

IUPAC InChI

InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1

IUPAC InChI key

QGEMISSKSNIODJ-SQWLQELKSA-N
H92

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-30

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned