Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TZQ : Summary

Code

TZQ

One-letter code

X

Molecule name

5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid

Formula

C12 H8 Cl F O4

Formal charge

0

Molecular weight

270.641 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OCc2ccc(o2)C(=O)O)Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OCc2ccc(o2)C(=O)O)Cl)F

IUPAC InChI

InChI=1S/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)

IUPAC InChI key

UXWZMHGDRKKRHC-UHFFFAOYSA-N
TZQ

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-15

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned



TZQ : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O O1 N N N 0 -6.408 0.787 -0.179
2 CAB C C1 N N N 0 -5.405 0.61 0.485
3 OAC O O2 N N N 0 -5.396 0.939 1.793
4 CAD C C2 N Y N 0 -4.21 0.032 -0.133
5 OAH O O3 N Y N 0 -3.037 -0.216 0.488
6 CAE C C3 N Y N 0 -4.087 -0.355 -1.438
7 CAF C C4 N Y N 0 -2.784 -0.853 -1.59
8 CAG C C5 N Y N 0 -2.174 -0.745 -0.389
9 CAI C C6 N N N 0 -0.758 -1.16 -0.084
10 OAJ O O4 N N N 0 0.122 -0.058 -0.318
11 CAK C C7 N Y N 0 1.446 -0.266 -0.089
12 CAP C C8 N Y N 0 2.355 0.76 -0.295
13 CAO C C9 N Y N 0 3.701 0.547 -0.061
14 CLAQ CL CL1 N N N 0 4.841 1.832 -0.319
15 CAN C C10 N Y N 0 4.141 -0.691 0.379
16 FAR F F1 N N N 0 5.456 -0.898 0.608
17 CAM C C11 N Y N 0 3.233 -1.715 0.586
18 CAL C C12 N Y N 0 1.887 -1.503 0.357
19 H1 H H1 N N N 0 -6.21 1.313 2.158
20 H2 H H2 N N N 0 -4.846 -0.289 -2.203
21 H3 H H3 N N N 0 -2.35 -1.245 -2.498
22 H4 H H4 N N N 0 -0.686 -1.468 0.959
23 H5 H H5 N N N 0 -0.476 -1.993 -0.729
24 H6 H H6 N N N 0 2.012 1.725 -0.638
25 H7 H H7 N N N 0 3.577 -2.68 0.929
26 H8 H H8 N N N 0 1.179 -2.302 0.522



TZQ : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAF CAE C C sing 1.4 N Y
2 CAF CAG C C doub 1.35 N Y
3 CAE CAD C C doub 1.37 N Y
4 CAG CAI C C sing 1.51 N N
5 CAG OAH C O sing 1.34 N Y
6 CAI OAJ C O sing 1.43 N N
7 CAD OAH C O sing 1.35 N Y
8 CAD CAB C C sing 1.46 N N
9 OAA CAB O C doub 1.22 N N
10 CAB OAC C O sing 1.35 N N
11 OAJ CAK O C sing 1.36 N N
12 CAK CAP C C doub 1.39 N Y
13 CAK CAL C C sing 1.39 N Y
14 CAP CAO C C sing 1.38 N Y
15 CLAQ CAO CL C sing 1.74 N N
16 CAL CAM C C doub 1.38 N Y
17 CAO CAN C C doub 1.39 N Y
18 CAM CAN C C sing 1.38 N Y
19 CAN FAR C F sing 1.35 N N
20 OAC H1 O H sing 0.97 N N
21 CAE H2 C H sing 1.08 N N
22 CAF H3 C H sing 1.08 N N
23 CAI H4 C H sing 1.09 N N
24 CAI H5 C H sing 1.09 N N
25 CAP H6 C H sing 1.08 N N
26 CAM H7 C H sing 1.08 N N
27 CAL H8 C H sing 1.08 N N



TZQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TZQ 7bis Open in New Window Bound ligand 5 1