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W46 : Summary

Code

W46

One-letter code

X

Molecule name

1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 1-[[4-(hydroxymethyl)phenyl]methyl]-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(Cc2ccc(CO)cc2)C=1
SMILES CACTVS 3.385 NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO
Canonical SMILES CACTVS 3.385 NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO

IUPAC InChI

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

IUPAC InChI key

ICSSJCKDRDSOOW-UHFFFAOYSA-N
W46

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