Chemical Components in the PDB

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9DY : Summary

Code

9DY

One-letter code

X

Molecule name

4-(1,2,3-thiadiazol-4-yl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(1,2,3-thiadiazol-4-yl)pyridine
OpenEye OEToolkits 2.0.6 4-pyridin-4-yl-1,2,3-thiadiazole

Formula

C7 H5 N3 S

Formal charge

0

Molecular weight

163.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(csnn1)c2ccncc2
SMILES CACTVS 3.385 s1cc(nn1)c2ccncc2
SMILES OpenEye OEToolkits 2.0.6 c1cnccc1c2csnn2
Canonical SMILES CACTVS 3.385 s1cc(nn1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnccc1c2csnn2

IUPAC InChI

InChI=1S/C7H5N3S/c1-3-8-4-2-6(1)7-5-11-10-9-7/h1-5H

IUPAC InChI key

CBBNSZNUEUONCU-UHFFFAOYSA-N
9DY

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-21

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned



9DY : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C1 N Y N 0 -0.631 0.041 0.0
2 C5 C C2 N Y N 0 -1.418 -1.075 -0.001
3 C6 C C3 N Y N 0 0.852 0.008 0.0
4 C8 C C4 N Y N 0 2.923 -1.192 -0.002
5 C11 C C5 N Y N 0 1.596 1.191 0.001
6 C9 C C6 N Y N 0 2.973 1.116 0.001
7 N7 N N1 N Y N 0 3.588 -0.052 -0.001
8 C10 C C7 N Y N 0 1.544 -1.207 0.004
9 S4 S S1 N Y N 0 -3.024 -0.456 0.0
10 N1 N N2 N Y N 0 -2.618 1.055 0.002
11 N2 N N3 N Y N 0 -1.347 1.156 -0.004
12 H2 H H2 N N N 0 -1.105 -2.109 -0.003
13 H3 H H3 N N N 0 3.466 -2.125 -0.004
14 H4 H H4 N N N 0 1.1 2.151 0.002
15 H5 H H5 N N N 0 3.557 2.025 0.002
16 H6 H H6 N N N 0 1.006 -2.144 0.007



9DY : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C5 C C doub 1.37 N Y
2 C3 C6 C C sing 1.48 N N
3 C3 N2 C N sing 1.33 N Y
4 C5 S4 C S sing 1.72 N Y
5 C6 C11 C C doub 1.4 N Y
6 C6 C10 C C sing 1.4 N Y
7 C8 N7 C N sing 1.32 N Y
8 C8 C10 C C doub 1.38 N Y
9 C11 C9 C C sing 1.38 N Y
10 C9 N7 C N doub 1.32 N Y
11 S4 N1 S N sing 1.56 N Y
12 N1 N2 N N doub 1.28 N Y
13 C5 H2 C H sing 1.08 N N
14 C8 H3 C H sing 1.08 N N
15 C11 H4 C H sing 1.08 N N
16 C9 H5 C H sing 1.08 N N
17 C10 H6 C H sing 1.08 N N



9DY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9DY 7ju8 Open in New Window Bound ligand 2 1