Chemical Components in the PDB

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NXJ : Summary

Code

NXJ

One-letter code

X

Molecule name

(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.6 (1~{S})-~{N},2,2-trimethyl-~{N}-pyridin-3-yl-cyclopropane-1-carboxamide

Formula

C12 H16 N2 O

Formal charge

0

Molecular weight

204.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cccc(N(C)C(=O)C1C(C1)(C)C)c2
SMILES CACTVS 3.385 CN(C(=O)[CH]1CC1(C)C)c2cccnc2
SMILES OpenEye OEToolkits 2.0.6 CC1(CC1C(=O)N(C)c2cccnc2)C
Canonical SMILES CACTVS 3.385 CN(C(=O)[C@H]1CC1(C)C)c2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C

IUPAC InChI

InChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1

IUPAC InChI key

TVMZQESCEGRMKC-SNVBAGLBSA-N
NXJ

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-29

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned