Chemical Components in the PDB

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WH4 : Summary

Code

WH4

One-letter code

X

Molecule name

N-(propan-2-yl)pyridin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(propan-2-yl)pyridin-3-amine
OpenEye OEToolkits 2.0.7 ~{N}-propan-2-ylpyridin-3-amine

Formula

C8 H12 N2

Formal charge

0

Molecular weight

136.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(ccc1)NC(C)C
SMILES CACTVS 3.385 CC(C)Nc1cccnc1
SMILES OpenEye OEToolkits 2.0.7 CC(C)Nc1cccnc1
Canonical SMILES CACTVS 3.385 CC(C)Nc1cccnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Nc1cccnc1

IUPAC InChI

InChI=1S/C8H12N2/c1-7(2)10-8-4-3-5-9-6-8/h3-7,10H,1-2H3

IUPAC InChI key

KJSHRGNATIWUSZ-UHFFFAOYSA-N
WH4

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned



WH4 : Atoms of Molecule

Total Number of Atoms: 22
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 1.927 -1.29 -0.352
2 C4 C C1 N Y N 0 1.328 1.305 0.282
3 C5 C C2 N Y N 0 2.643 0.875 0.22
4 C6 C C3 N Y N 0 2.907 -0.444 -0.103
5 C7 C C4 N Y N 0 0.662 -0.922 -0.304
6 N N N2 N N N 0 -1.025 0.772 0.064
7 C C C5 N N N 0 -2.408 -0.985 1.055
8 C1 C C6 N N N 0 -2.079 -0.205 -0.219
9 C2 C C7 N N N 0 -3.332 0.525 -0.709
10 C3 C C8 N Y N 0 0.317 0.385 0.014
11 H8 H H1 N N N 0 1.092 2.329 0.532
12 H9 H H2 N N N 0 3.452 1.56 0.422
13 H10 H H3 N N N 0 3.931 -0.785 -0.153
14 H11 H H4 N N N 0 -0.113 -1.644 -0.514
15 H7 H H5 N N N 0 -1.258 1.686 0.287
16 H1 H H6 N N N 0 -3.193 -1.711 0.844
17 H2 H H7 N N N 0 -1.516 -1.505 1.404
18 H H H8 N N N 0 -2.751 -0.294 1.826
19 H3 H H9 N N N 0 -1.737 -0.896 -0.99
20 H5 H H10 N N N 0 -3.098 1.08 -1.617
21 H4 H H11 N N N 0 -4.117 -0.202 -0.919
22 H6 H H12 N N N 0 -3.674 1.216 0.062



WH4 : 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 C C1 C C sing 1.53 N N
2 C1 C2 C C sing 1.53 N N
3 N C1 N C sing 1.46 N N
4 C3 N C N sing 1.4 N N
5 C3 C4 C C sing 1.39 N Y
6 C4 C5 C C doub 1.38 N Y
7 C5 C6 C C sing 1.38 N Y
8 C6 N1 C N doub 1.32 N Y
9 N1 C7 N C sing 1.32 N Y
10 C7 C3 C C doub 1.39 N Y
11 C4 H8 C H sing 1.08 N N
12 C5 H9 C H sing 1.08 N N
13 C6 H10 C H sing 1.08 N N
14 C7 H11 C H sing 1.08 N N
15 N H7 N H sing 0.97 N N
16 C H1 C H sing 1.09 N N
17 C H2 C H sing 1.09 N N
18 C H C H sing 1.09 N N
19 C1 H3 C H sing 1.09 N N
20 C2 H5 C H sing 1.09 N N
21 C2 H4 C H sing 1.09 N N
22 C2 H6 C H sing 1.09 N N



WH4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WH4 5rz3 Open in New Window Bound ligand 1 1