Chemical Components in the PDB

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LBO : Summary

Code

LBO

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H18 N2 O

Formal charge

0

Molecular weight

266.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)Cc1cccc(c1)C1CC1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3

IUPAC InChI

InChI=1S/C17H18N2O/c1-12-7-8-18-11-16(12)19-17(20)10-13-3-2-4-15(9-13)14-5-6-14/h2-4,7-9,11,14H,5-6,10H2,1H3,(H,19,20)

IUPAC InChI key

PTTAFUMPUWHBTC-UHFFFAOYSA-N
LBO

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned