Chemical Components in the PDB

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3AP : Summary

Code

3AP

One-letter code

X

Molecule name

3-AMINOPYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-aminopyridinium
OpenEye OEToolkits 1.5.0 pyridin-1-ium-3-amine

Formula

C5 H7 N2

Formal charge

1

Molecular weight

95.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Nc1ccc[nH+]c1
SMILES CACTVS 3.341 Nc1ccc[nH+]c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c[nH+]c1)N
Canonical SMILES CACTVS 3.341 Nc1ccc[nH+]c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c[nH+]c1)N

IUPAC InChI

InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2/p+1

IUPAC InChI key

CUYKNJBYIJFRCU-UHFFFAOYSA-O
3AP

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



3AP : 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 N1 N N1 N Y N 1 -1.132 -1.113 0.002
2 C2 C C2 N Y N 0 0.186 -1.162 -0.003
3 C3 C C3 N Y N 0 0.938 0.005 0.001
4 C4 C C4 N Y N 0 0.28 1.233 0.0
5 C5 C C5 N Y N 0 -1.105 1.237 -0.001
6 C6 C C6 N Y N 0 -1.784 0.032 0.001
7 N3 N N3 N N N 0 2.334 -0.051 0.001
8 HN1 H HN1 N N N 0 -1.635 -1.943 0.002
9 H2 H H2 N N N 0 0.685 -2.12 -0.003
10 H4 H H4 N N N 0 0.836 2.159 -0.001
11 H5 H H5 N N N 0 -1.649 2.17 -0.001
12 H6 H H6 N N N 0 -2.864 0.03 0.001
13 HN31 H 1HN3 N N N 0 2.852 0.769 0.0
14 HN32 H 2HN3 N N N 0 2.785 -0.91 0.006



3AP : 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 N1 C2 N C sing 1.32 N Y
2 N1 C6 N C doub 1.32 N Y
3 N1 HN1 N H sing 0.97 N N
4 C2 C3 C C doub 1.39 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C sing 1.39 N Y
7 C3 N3 C N sing 1.4 N N
8 C4 C5 C C doub 1.39 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C sing 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 H6 C H sing 1.08 N N
13 N3 HN31 N H sing 0.97 N N
14 N3 HN32 N H sing 0.97 N N



3AP : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
3AP 1aef Open in New Window Bound ligand 1 1
3AP 2y5a Open in New Window Bound ligand 1 1