Chemical Components in the PDB

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Y0Y : Summary

Code

Y0Y

One-letter code

X

Molecule name

4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-(furan-2-ylcarbonyl)-~{N}-(4-methoxyphenyl)piperazine-1-carboxamide

Formula

C17 H19 N3 O4

Formal charge

0

Molecular weight

329.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(C(=O)c1ccco1)CC2)C(Nc3ccc(OC)cc3)=O
SMILES CACTVS 3.385 COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
Canonical SMILES CACTVS 3.385 COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3

IUPAC InChI

InChI=1S/C17H19N3O4/c1-23-14-6-4-13(5-7-14)18-17(22)20-10-8-19(9-11-20)16(21)15-3-2-12-24-15/h2-7,12H,8-11H2,1H3,(H,18,22)

IUPAC InChI key

ARUJFUATKHSUDP-UHFFFAOYSA-N
Y0Y

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-25

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned