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