Chemical Components in the PDB

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5CN : Summary

Code

5CN

One-letter code

X

Molecule name

5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
OpenEye OEToolkits 1.5.0 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

Formula

C19 H21 N3 O3

Formal charge

0

Molecular weight

339.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO)cc3
SMILES CACTVS 3.341 CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N
SMILES OpenEye OEToolkits 1.5.0 CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO
Canonical SMILES CACTVS 3.341 CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO

IUPAC InChI

InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

IUPAC InChI key

NNPCFFIJVKYGHR-UHFFFAOYSA-N
5CN

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned