Chemical Components in the PDB

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A1AP7 : Summary

Code

A1AP7

One-letter code

X

Molecule name

4-(4-methyl-1H-pyrazol-5-yl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-methyl-1H-pyrazol-5-yl)pyridine
OpenEye OEToolkits 2.0.7 4-(4-methyl-1~{H}-pyrazol-5-yl)pyridine

Formula

C9 H9 N3

Formal charge

0

Molecular weight

159.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cn[NH]c1c1ccncc1
SMILES CACTVS 3.385 Cc1cn[nH]c1c2ccncc2
SMILES OpenEye OEToolkits 2.0.7 Cc1cn[nH]c1c2ccncc2
Canonical SMILES CACTVS 3.385 Cc1cn[nH]c1c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cn[nH]c1c2ccncc2

IUPAC InChI

InChI=1S/C9H9N3/c1-7-6-11-12-9(7)8-2-4-10-5-3-8/h2-6H,1H3,(H,11,12)

IUPAC InChI key

DIJNPLGAABOOQW-UHFFFAOYSA-N
A1AP7

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned



A1AP7 : Atoms of Molecule

Total Number of Atoms: 21
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 0 -1.598 1.392 -0.38
2 C4 C C1 N Y N 0 0.601 0.17 -0.05
3 C5 C C2 N Y N 0 1.387 1.162 0.548
4 C6 C C3 N Y N 0 2.759 1.02 0.545
5 C7 C C4 N Y N 0 2.626 -0.992 -0.579
6 C8 C C5 N Y N 0 1.249 -0.931 -0.621
7 N N N2 N Y N 0 -2.955 1.058 -0.284
8 C C C6 N N N 0 -1.417 -2.133 0.603
9 C1 C C7 N Y N 0 -1.764 -0.72 0.209
10 C2 C C8 N Y N 0 -3.05 -0.199 0.067
11 C3 C C9 N Y N 0 -0.874 0.278 -0.071
12 N2 N N3 N Y N 0 3.33 -0.032 -0.01
13 H H H1 N N N 0 -1.237 2.258 -0.626
14 H5 H H2 N N N 0 0.926 2.026 1.003
15 H6 H H3 N N N 0 3.374 1.78 1.004
16 H7 H H4 N N N 0 3.136 -1.838 -1.017
17 H8 H H5 N N N 0 0.68 -1.721 -1.088
18 H2 H H6 N N N 0 -1.336 -2.75 -0.292
19 H3 H H7 N N N 0 -0.467 -2.139 1.136
20 H1 H H8 N N N 0 -2.199 -2.532 1.249
21 H4 H H9 N N N 0 -3.97 -0.743 0.221



A1AP7 : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.51 N N
2 C1 C2 C C sing 1.39 N Y
3 C2 N C N doub 1.31 N Y
4 N N1 N N sing 1.4 N Y
5 N1 C3 N C sing 1.36 N Y
6 C3 C1 C C doub 1.37 N Y
7 C4 C3 C C sing 1.48 N N
8 C4 C5 C C doub 1.4 N Y
9 C5 C6 C C sing 1.38 N Y
10 C6 N2 C N doub 1.32 N Y
11 N2 C7 N C sing 1.32 N Y
12 C7 C8 C C doub 1.38 N Y
13 C8 C4 C C sing 1.4 N Y
14 N1 H N H sing 0.97 N N
15 C5 H5 C H sing 1.08 N N
16 C6 H6 C H sing 1.08 N N
17 C7 H7 C H sing 1.08 N N
18 C8 H8 C H sing 1.08 N N
19 C H2 C H sing 1.09 N N
20 C H3 C H sing 1.09 N N
21 C H1 C H sing 1.09 N N
22 C2 H4 C H sing 1.08 N N



A1AP7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AP7 7h7f Open in New Window Bound ligand 4 1