Chemical Components in the PDB

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LDX : Summary

Code

LDX

One-letter code

X

Molecule name

3-(2-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide
OpenEye OEToolkits 2.0.7 3-(2-fluorophenyl)-~{N}-(4-methylpyridin-3-yl)propanamide

Formula

C15 H15 F N2 O

Formal charge

0

Molecular weight

258.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)CCc1ccccc1F
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CCc2ccccc2F
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CCc2ccccc2F
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CCc2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CCc2ccccc2F

IUPAC InChI

InChI=1S/C15H15FN2O/c1-11-8-9-17-10-14(11)18-15(19)7-6-12-4-2-3-5-13(12)16/h2-5,8-10H,6-7H2,1H3,(H,18,19)

IUPAC InChI key

QOFPSTBMBIOUPW-UHFFFAOYSA-N
LDX

wwPDB Information

Atom count

34 (19 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