Chemical Components in the PDB

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U9H : Summary

Code

U9H

One-letter code

X

Molecule name

2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione

Formula

C15 H16 F N3 O2

Formal charge

0

Molecular weight

289.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)C4CCC4)C2=O
SMILES OpenEye OEToolkits 2.0.7 c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O
Canonical SMILES CACTVS 3.385 Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H](C3)C4CCC4)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O

IUPAC InChI

InChI=1S/C15H16FN3O2/c16-11-4-12(8-17-7-11)19-13(20)15(18-14(19)21)5-10(6-15)9-2-1-3-9/h4,7-10H,1-3,5-6H2,(H,18,21)/t10-,15-

IUPAC InChI key

FOZLXSUKKDDCIZ-LGZQZNNBSA-N
U9H

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-04

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned