Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Q3J : Summary

Code

Q3J

One-letter code

X

Molecule name

12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one

Formula

C16 H20 B F2 N3 O

Formal charge

0

Molecular weight

319.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C
SMILES OpenEye OEToolkits 2.0.7 [B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F

IUPAC InChI

InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3

IUPAC InChI key

OOEJBECJAKZKRT-UHFFFAOYSA-N
Q3J

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-13

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned