Chemical Components in the PDB

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9E6 : Summary

Code

9E6

One-letter code

X

Molecule name

5-chloro thiophene-3-carboxylic acid

Synonyms

5-chloranylthiophene-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-chloranylthiophene-3-carboxylic acid

Formula

C5 H3 Cl O2 S

Formal charge

0

Molecular weight

162.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1csc(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1c(csc1Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1csc(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(csc1Cl)C(=O)O

IUPAC InChI

InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)

IUPAC InChI key

POVPYUUZOZBLOH-UHFFFAOYSA-N
9E6

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

2018-03-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



9E6 : 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 C1 C C1 N N N 0 -2.393 -0.449 -0.002
2 S1 S S1 N Y N 0 1.005 1.581 0.001
3 C2 C C2 N Y N 0 -1.009 0.048 -0.001
4 C4 C C3 N Y N 0 0.148 -0.817 -0.001
5 C5 C C4 N Y N 0 1.297 -0.15 0.0
6 C7 C C5 N Y N 0 -0.686 1.37 0.0
7 O8 O O1 N N N 0 -2.609 -1.645 0.002
8 O9 O O2 N N N 0 -3.422 0.423 -0.001
9 CL1 CL CL1 N N N 0 2.869 -0.887 0.0
10 H1 H H1 N N N 0 0.086 -1.896 -0.002
11 H2 H H2 N N N 0 -1.404 2.176 0.001
12 H3 H H3 N N N 0 -4.313 0.049 -0.002



9E6 : 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 CL1 C5 CL C sing 1.74 N N
2 C5 C4 C C doub 1.33 N Y
3 C5 S1 C S sing 1.76 N Y
4 C4 C2 C C sing 1.44 N Y
5 S1 C7 S C sing 1.7 N Y
6 C2 C7 C C doub 1.36 N Y
7 C2 C1 C C sing 1.47 N N
8 O8 C1 O C doub 1.22 N N
9 C1 O9 C O sing 1.35 N N
10 C4 H1 C H sing 1.08 N N
11 C7 H2 C H sing 1.08 N N
12 O9 H3 O H sing 0.97 N N



9E6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9E6 5zj9 Open in New Window Bound ligand 4 1