Chemical Components in the PDB

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Y47 : Summary

Code

Y47

One-letter code

X

Molecule name

4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-(5-methylfuran-2-yl)carbonyl-~{N}-(pyridin-3-ylmethyl)piperazine-1-carboxamide

Formula

C17 H20 N4 O3

Formal charge

0

Molecular weight

328.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
Canonical SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3

IUPAC InChI

InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)

IUPAC InChI key

HGHNCKMHUMBNIY-UHFFFAOYSA-N
Y47

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-03

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned