Chemical Components in the PDB

pdbe.org/chem
spacer

9MB : Summary

Code

9MB

One-letter code

X

Molecule name

2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol

Formula

C17 H11 F2 N O3

Formal charge

0

Molecular weight

315.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F
Canonical SMILES CACTVS 3.385 Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F

IUPAC InChI

InChI=1S/C17H11F2NO3/c18-12-8-7-10(9-15(12)22)23-16-6-2-4-13(20-16)11-3-1-5-14(21)17(11)19/h1-9,21-22H

IUPAC InChI key

URNXTVXZHNOBRL-UHFFFAOYSA-N
9MB

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned