Chemical Components in the PDB

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W3X : Summary

Code

W3X

One-letter code

X

Molecule name

1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 1-[2-(4-hydroxyphenyl)ethyl]-4~{H}-pyridine-3-carboxamide

Formula

C14 H16 N2 O2

Formal charge

0

Molecular weight

244.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)C=1CC=CN(CCc2ccc(O)cc2)C=1
SMILES CACTVS 3.385 NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O
Canonical SMILES CACTVS 3.385 NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O

IUPAC InChI

InChI=1S/C14H16N2O2/c15-14(18)12-2-1-8-16(10-12)9-7-11-3-5-13(17)6-4-11/h1,3-6,8,10,17H,2,7,9H2,(H2,15,18)

IUPAC InChI key

ACNLRZRWSZGYOV-UHFFFAOYSA-N
W3X

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-22

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned