Chemical Components in the PDB

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N3I : Summary

Code

N3I

One-letter code

X

Molecule name

2-(3-chloro-5-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chloro-5-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chloranyl-5-methoxy-phenyl)-~{N}-(4-methylpyridin-3-yl)ethanamide

Formula

C15 H15 Cl N2 O2

Formal charge

0

Molecular weight

290.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)Cc1cc(OC)cc(Cl)c1
SMILES CACTVS 3.385 COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OC
Canonical SMILES CACTVS 3.385 COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OC

IUPAC InChI

InChI=1S/C15H15ClN2O2/c1-10-3-4-17-9-14(10)18-15(19)7-11-5-12(16)8-13(6-11)20-2/h3-6,8-9H,7H2,1-2H3,(H,18,19)

IUPAC InChI key

WXCJKPMYIYFEDR-UHFFFAOYSA-N
N3I

wwPDB Information

Atom count

35 (20 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