Chemical Components in the PDB

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F8Q : Summary

Code

F8Q

One-letter code

X

Molecule name

[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

Formula

C23 H26 F N2 O2

Formal charge

1

Molecular weight

381.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC

IUPAC InChI

InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1

IUPAC InChI key

VDMBGVBPYJVMMO-UHFFFAOYSA-O
F8Q

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned