Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1DQ : Summary

Code

1DQ

One-letter code

X

Molecule name

5-(trifluoromethyl)-1H-imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(trifluoromethyl)-1H-imidazole
OpenEye OEToolkits 1.7.6 5-(trifluoromethyl)-1H-imidazole

Formula

C4 H3 F3 N2

Formal charge

0

Molecular weight

136.075 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cncn1
SMILES CACTVS 3.370 FC(F)(F)c1[nH]cnc1
SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1[nH]cnc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(F)(F)F

IUPAC InChI

InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)

IUPAC InChI key

DFLGRTIPTPCKPJ-UHFFFAOYSA-N
1DQ

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-13

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned



1DQ : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FAA F FAA N N N 0 -1.579 1.149 0.661
2 CAI C CAI N N N 0 -1.13 0.001 0.0
3 FAB F FAB N N N 0 -1.615 -1.135 0.658
4 FAC F FAC N N N 0 -1.595 0.011 -1.319
5 CAH C CAH N Y N 0 0.377 -0.023 0.001
6 CAE C CAE N Y N 0 1.163 -1.116 -0.001
7 NAG N NAG N Y N 0 2.441 -0.709 0.0
8 CAD C CAD N Y N 0 2.477 0.595 0.002
9 NAF N NAF N Y N 0 1.21 1.064 -0.002
10 H1 H H1 N N N 0 0.823 -2.141 -0.003
11 H3 H H3 N N N 0 3.371 1.2 0.004
12 H4 H H4 N N N 0 0.941 1.995 -0.002



1DQ : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FAB CAI F C sing 1.4 N N
2 NAF CAD N C sing 1.35 N Y
3 NAF CAH N C sing 1.37 N Y
4 CAD NAG C N doub 1.3 N Y
5 CAH CAI C C sing 1.51 N N
6 CAH CAE C C doub 1.35 N Y
7 CAI FAC C F sing 1.4 N N
8 CAI FAA C F sing 1.4 N N
9 NAG CAE N C sing 1.34 N Y
10 CAE H1 C H sing 1.08 N N
11 CAD H3 C H sing 1.08 N N
12 NAF H4 N H sing 0.97 N N



1DQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1DQ 4i7q Open in New Window Bound ligand 2 1