Chemical Components in the PDB

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N6F : Summary

Code

N6F

One-letter code

X

Molecule name

(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

Formula

C16 H16 Cl N3 O2

Formal charge

0

Molecular weight

317.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1
SMILES CACTVS 3.385 C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C

IUPAC InChI

InChI=1S/C16H16ClN3O2/c1-10(12-4-3-5-13(17)8-12)16(22)20-15-9-18-7-6-14(15)19-11(2)21/h3-10H,1-2H3,(H,20,22)(H,18,19,21)/t10-/m0/s1

IUPAC InChI key

YRFAWMIACMUIGK-JTQLQIEISA-N
N6F

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned