Chemical Components in the PDB

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ND8 : Summary

Code

ND8

One-letter code

X

Molecule name

benzothiophene 2 carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-benzothiophene-2-carboxylic acid

Formula

C9 H6 O2 S

Formal charge

0

Molecular weight

178.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1sc2ccccc2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1sc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)C(=O)O

IUPAC InChI

InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

IUPAC InChI key

DYSJMQABFPKAQM-UHFFFAOYSA-N
ND8

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-22

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned



ND8 : 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 C01 C C1 N Y N 0 -3.398 -0.971 -0.002
2 C02 C C2 N Y N 0 -3.538 0.411 -0.001
3 C03 C C3 N Y N 0 -2.426 1.219 0.0
4 C04 C C4 N Y N 0 -1.147 0.654 0.0
5 C05 C C5 N Y N 0 -0.999 -0.739 -0.001
6 C06 C C6 N Y N 0 -2.164 -1.543 0.004
7 C07 C C7 N Y N 0 0.347 -1.138 -0.001
8 C08 C C8 N Y N 0 1.243 -0.146 0.0
9 C09 C C9 N N N 0 2.699 -0.336 0.0
10 O10 O O1 N N N 0 3.166 -1.458 -0.001
11 O11 O O2 N N N 0 3.519 0.735 0.0
12 S12 S S1 N Y N 0 0.44 1.415 0.001
13 H1 H H1 N N N 0 -4.277 -1.597 -0.002
14 H2 H H2 N N N 0 -4.524 0.852 -0.002
15 H3 H H3 N N N 0 -2.541 2.293 0.0
16 H4 H H4 N N N 0 -2.073 -2.619 0.004
17 H5 H H5 N N N 0 0.638 -2.178 -0.001
18 H6 H H6 N N N 0 4.47 0.56 0.0



ND8 : 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 O10 C09 O C doub 1.22 N N
2 O11 C09 O C sing 1.35 N N
3 C09 C08 C C sing 1.47 N N
4 S12 C08 S C sing 1.76 N Y
5 S12 C04 S C sing 1.76 N Y
6 C08 C07 C C doub 1.34 N Y
7 C04 C03 C C doub 1.4 N Y
8 C04 C05 C C sing 1.4 N Y
9 C07 C05 C C sing 1.4 N Y
10 C03 C02 C C sing 1.37 N Y
11 C05 C06 C C doub 1.42 N Y
12 C02 C01 C C doub 1.39 N Y
13 C06 C01 C C sing 1.36 N Y
14 C01 H1 C H sing 1.08 N N
15 C02 H2 C H sing 1.08 N N
16 C03 H3 C H sing 1.08 N N
17 C06 H4 C H sing 1.08 N N
18 C07 H5 C H sing 1.08 N N
19 O11 H6 O H sing 0.97 N N



ND8 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
ND8 6tic Open in New Window Bound ligand 1 1
ND8 6tih Open in New Window Bound ligand 1 1
ND8 6tio Open in New Window Bound ligand 1 1