Chemical Components in the PDB

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0F1 : Summary

Code

0F1

One-letter code

X

Molecule name

3,6-dichloro-1-benzothiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,6-dichloro-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3,6-bis(chloranyl)-1-benzothiophene-2-carboxylic acid

Formula

C9 H4 Cl2 O2 S

Formal charge

0

Molecular weight

247.098 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2sc1cc(Cl)ccc1c2Cl
SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O

IUPAC InChI

InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

IUPAC InChI key

AAHPIJMQJAZYTM-UHFFFAOYSA-N
0F1

wwPDB Information

Atom count

18 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-30

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned



0F1 : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 -4.71 -0.319 -0.0010
2 C2 C C2 N Y N 0 -3.007 0.02 -0.0010
3 C1 C C1 N Y N 0 -2.562 1.338 0.0040
4 C6 C C6 N Y N 0 -1.233 1.621 0.0040
5 C3 C C3 N Y N 0 -2.102 -1.015 0.0
6 C4 C C4 N Y N 0 -0.729 -0.748 0.0
7 C5 C C5 N Y N 0 -0.276 0.578 -0.0010
8 C8 C C8 N Y N 0 1.126 0.669 -0.0010
9 CL2 CL CL2 N N N 0 1.955 2.194 -0.0020
10 S S S N Y N 0 0.65 -1.842 0.0
11 C7 C C7 N Y N 0 1.78 -0.5 0.0
12 C9 C C9 N N N 0 3.24 -0.639 0.0
13 O1 O O1 N N N 0 3.8 -1.865 0.0010
14 O2 O O2 N N N 0 3.944 0.352 0.0
15 H1 H H1 N N N 0 -3.28 2.145 0.0080
16 H2 H H2 N N N 0 -0.904 2.65 0.0070
17 H3 H H3 N N N 0 -2.451 -2.036 0.0
18 H4 H H4 N N N 0 4.766 -1.906 0.0020



0F1 : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C9 O C doub 1.22 N N
2 O1 C9 O C sing 1.35 N N
3 C9 C7 C C sing 1.47 N N
4 CL2 C8 CL C sing 1.74 N N
5 C7 C8 C C doub 1.34 N Y
6 C7 S C S sing 1.75 N Y
7 C8 C5 C C sing 1.4 N Y
8 S C4 S C sing 1.76 N Y
9 C5 C4 C C doub 1.4 N Y
10 C5 C6 C C sing 1.42 N Y
11 C4 C3 C C sing 1.4 N Y
12 C6 C1 C C doub 1.36 N Y
13 C3 C2 C C doub 1.37 N Y
14 C1 C2 C C sing 1.39 N Y
15 C2 CL1 C CL sing 1.74 N N
16 C1 H1 C H sing 1.08 N N
17 C6 H2 C H sing 1.08 N N
18 C3 H3 C H sing 1.08 N N
19 O1 H4 O H sing 0.97 N N



0F1 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
0F1 3vad Open in New Window Bound ligand 2 1
0F1 4e00 Open in New Window Bound ligand 1 1
0F1 4e01 Open in New Window Bound ligand 1 1