Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LBC : Summary

Code

LBC

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H13 I N2 O

Formal charge

0

Molecular weight

352.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)Cc1cccc(I)c1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(I)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)I
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(I)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)I

IUPAC InChI

InChI=1S/C14H13IN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18)

IUPAC InChI key

MUVSGYUDBWMCJG-UHFFFAOYSA-N
LBC

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