Chemical Components in the PDB

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TQM : Summary

Code

TQM

One-letter code

X

Molecule name

{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[5-(3-fluorophenyl)-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

Formula

C22 H13 F O3 S

Formal charge

0

Molecular weight

376.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
SMILES CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O

IUPAC InChI

InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)

IUPAC InChI key

UCTKHHLIAARERD-UHFFFAOYSA-N
TQM

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-30

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned



TQM : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 -0.83 -0.602 -0.099
2 C15 C C2 N Y N 0 -5.648 -1.453 0.143
3 C16 C C3 N Y N 0 -6.952 -1.009 0.064
4 C17 C C4 N Y N 0 -7.217 0.319 -0.217
5 C18 C C5 N Y N 0 -6.176 1.21 -0.421
6 C21 C C6 N N N 0 2.82 -0.765 -0.09
7 C22 C C7 N N N 0 3.984 -0.617 -0.13
8 C23 C C8 N Y N 0 5.404 -0.437 -0.178
9 C24 C C9 N Y N 0 6.332 -1.418 0.023
10 O01 O O1 N N N 0 0.715 1.698 1.795
11 C02 C C10 N N N 0 0.851 2.263 0.736
12 O03 O O2 N N N 0 1.091 3.584 0.706
13 C04 C C11 N N N 0 0.751 1.486 -0.551
14 C05 C C12 N Y N 0 0.479 0.037 -0.243
15 C06 C C13 N Y N 0 1.4 -0.945 -0.042
16 O07 O O3 N Y N 0 0.774 -2.113 0.209
17 C08 C C14 N Y N 0 -0.566 -1.954 0.191
18 C09 C C15 N Y N 0 -1.625 -2.831 0.386
19 C10 C C16 N Y N 0 -2.923 -2.378 0.306
20 C11 C C17 N Y N 0 -3.192 -1.035 0.028
21 C12 C C18 N Y N 0 -2.146 -0.147 -0.186
22 C14 C C19 N Y N 0 -4.596 -0.561 -0.056
23 C19 C C20 N Y N 0 -4.866 0.775 -0.344
24 F20 F F1 N N N 0 -6.442 2.506 -0.696
25 C25 C C21 N Y N 0 7.638 -0.993 -0.076
26 C26 C C22 N Y N 0 7.796 0.306 -0.353
27 S27 S S1 N Y N 0 6.226 1.082 -0.513
28 H1 H H1 N N N 0 -5.443 -2.49 0.363
29 H2 H H2 N N N 0 -7.767 -1.699 0.221
30 H3 H H3 N N N 0 -8.24 0.663 -0.278
31 H4 H H4 N N N 0 6.064 -2.441 0.243
32 H5 H H5 N N N 0 1.147 4.039 1.557
33 H6 H H6 N N N 0 -0.062 1.888 -1.156
34 H7 H H7 N N N 0 1.688 1.571 -1.101
35 H8 H H8 N N N 0 -1.431 -3.872 0.601
36 H9 H H9 N N N 0 -3.741 -3.066 0.46
37 H10 H H10 N N N 0 -2.349 0.891 -0.404
38 H11 H H11 N N N 0 -4.055 1.468 -0.507
39 H12 H H12 N N N 0 8.476 -1.662 0.06
40 H13 H H13 N N N 0 8.747 0.804 -0.465



TQM : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C26 C25 C C doub 1.34 N Y
2 C26 S27 C S sing 1.76 N Y
3 C25 C24 C C sing 1.38 N Y
4 C24 C23 C C doub 1.37 N Y
5 S27 C23 S C sing 1.76 N Y
6 C23 C22 C C sing 1.43 N N
7 C22 C21 C C trip 1.17 N N
8 C21 C06 C C sing 1.43 N N
9 O07 C06 O C sing 1.35 N Y
10 O07 C08 O C sing 1.35 N Y
11 C06 C05 C C doub 1.36 N Y
12 O01 C02 O C doub 1.21 N N
13 C08 C09 C C doub 1.39 N Y
14 C08 C13 C C sing 1.41 N Y
15 C09 C10 C C sing 1.38 N Y
16 C05 C13 C C sing 1.46 N Y
17 C05 C04 C C sing 1.51 N N
18 C13 C12 C C doub 1.4 N Y
19 C02 C04 C C sing 1.51 N N
20 C02 O03 C O sing 1.34 N N
21 C10 C11 C C doub 1.4 N Y
22 C12 C11 C C sing 1.39 N Y
23 C11 C14 C C sing 1.48 N N
24 C19 C14 C C doub 1.39 N Y
25 C19 C18 C C sing 1.38 N Y
26 C14 C15 C C sing 1.39 N Y
27 F20 C18 F C sing 1.35 N N
28 C18 C17 C C doub 1.39 N Y
29 C15 C16 C C doub 1.38 N Y
30 C17 C16 C C sing 1.38 N Y
31 C15 H1 C H sing 1.08 N N
32 C16 H2 C H sing 1.08 N N
33 C17 H3 C H sing 1.08 N N
34 C24 H4 C H sing 1.08 N N
35 O03 H5 O H sing 0.97 N N
36 C04 H6 C H sing 1.09 N N
37 C04 H7 C H sing 1.09 N N
38 C09 H8 C H sing 1.08 N N
39 C10 H9 C H sing 1.08 N N
40 C12 H10 C H sing 1.08 N N
41 C19 H11 C H sing 1.08 N N
42 C25 H12 C H sing 1.08 N N
43 C26 H13 C H sing 1.08 N N



TQM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TQM 6wc8 Open in New Window Bound ligand 1 1