Chemical Components in the PDB

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M5I : Summary

Code

M5I

One-letter code

X

Molecule name

N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)ethanamide

Formula

C14 H13 Cl N2 O

Formal charge

0

Molecular weight

260.719 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1cnccc1C)Nc1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccncc1CC(=O)Nc2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1CC(=O)Nc2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1ccncc1CC(=O)Nc2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1CC(=O)Nc2cccc(c2)Cl

IUPAC InChI

InChI=1S/C14H13ClN2O/c1-10-5-6-16-9-11(10)7-14(18)17-13-4-2-3-12(15)8-13/h2-6,8-9H,7H2,1H3,(H,17,18)

IUPAC InChI key

VKQLRXLEZSWDDW-UHFFFAOYSA-N
M5I

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned