Chemical Components in the PDB

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9E3 : Summary

Code

9E3

One-letter code

X

Molecule name

5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol

Formula

C13 H10 F N3 O

Formal charge

0

Molecular weight

243.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(Cn2cnc(F)c2)c3cccnc13
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)F
Canonical SMILES CACTVS 3.385 Oc1ccc(Cn2cnc(F)c2)c3cccnc13
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)F

IUPAC InChI

InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2

IUPAC InChI key

XHVDVFNHQJLOBV-UHFFFAOYSA-N
9E3

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-21

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned