Chemical Components in the PDB

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PZA : Summary

Code

PZA

One-letter code

X

Molecule name

PYRAZINE-2-CARBOXAMIDE

Synonyms

Pyrazinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 pyrazine-2-carboxamide
OpenEye OEToolkits 1.5.0 pyrazine-2-carboxamide

Formula

C5 H5 N3 O

Formal charge

0

Molecular weight

123.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1nccnc1
SMILES CACTVS 3.341 NC(=O)c1cnccn1
SMILES OpenEye OEToolkits 1.5.0 c1cnc(cn1)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cnccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc(cn1)C(=O)N

IUPAC InChI

InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

IUPAC InChI key

IPEHBUMCGVEMRF-UHFFFAOYSA-N
PZA

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



PZA : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -0.067 0.0 1.661
2 N1 N N1 N N N 0 1.073 -0.0010 2.379
3 O O O N N N 0 -1.142 0.0 2.228
4 C1 C C1 N Y N 0 1.21 -0.0010 -1.759
5 C2 C C2 N Y N 0 0.035 0.0 -2.497
6 N2 N N2 N Y N 0 -1.134 0.0 -1.883
7 C3 C C3 N Y N 0 -1.19 0.0 -0.563
8 C4 C C4 N Y N 0 -0.011 0.0 0.18
9 N3 N N3 N Y N 0 1.164 0.0040 -0.442
10 H1 H H1 N N N 0 1.036 0.0 3.348
11 H2 H H2 N N N 0 1.931 -0.0050 1.926
12 H3 H H3 N N N 0 2.164 -0.0020 -2.264
13 H5 H H5 N N N 0 0.077 -0.0010 -3.576
14 H4 H H4 N N N 0 -2.146 0.0 -0.062



PZA : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C N1 C N sing 1.35 N N
2 C O C O doub 1.22 N N
3 C C4 C C sing 1.48 N N
4 N1 H1 N H sing 0.97 N N
5 N1 H2 N H sing 0.97 N N
6 C1 C2 C C doub 1.39 N Y
7 C1 N3 C N sing 1.32 N Y
8 C1 H3 C H sing 1.08 N N
9 C2 N2 C N sing 1.32 N Y
10 C2 H5 C H sing 1.08 N N
11 N2 C3 N C doub 1.32 N Y
12 C3 C4 C C sing 1.39 N Y
13 C3 H4 C H sing 1.08 N N
14 C4 N3 C N doub 1.33 N Y



PZA : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
PZA 3r4x Open in New Window Bound ligand 2 1
PZA 3r55 Open in New Window Bound ligand 2 1
PZA 5fpd Open in New Window Bound ligand 2 1
PZA 5rtm Open in New Window Bound ligand 1 1