Chemical Components in the PDB

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2NU : Summary

Code

2NU

One-letter code

X

Molecule name

2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide

Formula

C9 H12 Br N3 O

Formal charge

0

Molecular weight

258.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C1CC1)C(=O)Cn2cc(Br)cn2
SMILES OpenEye OEToolkits 2.0.7 CN(C1CC1)C(=O)Cn2cc(cn2)Br
Canonical SMILES CACTVS 3.385 CN(C1CC1)C(=O)Cn2cc(Br)cn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C1CC1)C(=O)Cn2cc(cn2)Br

IUPAC InChI

InChI=1S/C9H12BrN3O/c1-12(8-2-3-8)9(14)6-13-5-7(10)4-11-13/h4-5,8H,2-3,6H2,1H3

IUPAC InChI key

WFHPYRQFVJBTSS-UHFFFAOYSA-N
2NU

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-23

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned