Chemical Components in the PDB

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JQE : Summary

Code

JQE

One-letter code

X

Molecule name

2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

Formula

C10 H6 Cl2 O2 S

Formal charge

0

Molecular weight

261.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)

IUPAC InChI key

BCQFHYKPVHGTMB-UHFFFAOYSA-N
JQE

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned



JQE : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.772 -0.934 -0.219
2 C2 C C2 N Y N 0 -0.927 0.056 -0.435
3 C12 C C3 N Y N 0 2.862 0.037 -0.081
4 C14 C C4 N Y N 0 3.014 -1.283 0.324
5 S3 S S1 N Y N 0 -0.937 -2.387 0.295
6 C4 C C5 N Y N 0 0.471 -0.273 -0.209
7 C5 C C6 N Y N 0 0.633 -1.599 0.202
8 C6 C C7 N N N 0 -1.377 1.423 -0.882
9 C7 C C8 N N N 0 -1.651 2.282 0.326
10 C8 C C9 N Y N 0 1.615 0.543 -0.346
11 CL9 CL CL1 N N N 0 -3.493 -0.812 -0.412
12 C10 C C10 N Y N 0 1.913 -2.094 0.468
13 O11 O O1 N N N 0 -2.066 3.549 0.168
14 O13 O O2 N N N 0 -1.497 1.83 1.436
15 CL5 CL CL2 N N N 0 4.26 1.053 -0.252
16 H1 H H1 N N N 0 4.0 -1.673 0.53
17 H2 H H2 N N N 0 -0.594 1.884 -1.485
18 H3 H H3 N N N 0 -2.286 1.331 -1.476
19 H4 H H4 N N N 0 1.507 1.57 -0.66
20 H5 H H5 N N N 0 2.038 -3.118 0.787
21 H6 H H6 N N N 0 -2.229 4.06 0.973



JQE : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S3 C5 S C sing 1.76 N Y
2 S3 C1 S C sing 1.75 N Y
3 C10 C5 C C doub 1.4 N Y
4 C10 C14 C C sing 1.38 N Y
5 C5 C4 C C sing 1.4 N Y
6 C14 C12 C C doub 1.39 N Y
7 C1 CL9 C CL sing 1.74 N N
8 C1 C2 C C doub 1.32 N Y
9 C4 C2 C C sing 1.45 N Y
10 C4 C8 C C doub 1.41 N Y
11 C12 C8 C C sing 1.37 N Y
12 C12 CL5 C CL sing 1.74 N N
13 C2 C6 C C sing 1.51 N N
14 C6 C7 C C sing 1.51 N N
15 C7 O13 C O doub 1.21 N N
16 C7 O11 C O sing 1.34 N N
17 C14 H1 C H sing 1.08 N N
18 C6 H2 C H sing 1.09 N N
19 C6 H3 C H sing 1.09 N N
20 C8 H4 C H sing 1.08 N N
21 C10 H5 C H sing 1.08 N N
22 O11 H6 O H sing 0.97 N N



JQE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JQE 6r38 Open in New Window Bound ligand 1 1