Chemical Components in the PDB

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Y1P : Summary

Code

Y1P

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C13 H19 N3 O4

Formal charge

0

Molecular weight

281.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(C(=O)c1ccco1)CC2)C(NCCOC)=O
SMILES CACTVS 3.385 COCCNC(=O)N1CCN(CC1)C(=O)c2occc2
SMILES OpenEye OEToolkits 2.0.7 COCCNC(=O)N1CCN(CC1)C(=O)c2ccco2
Canonical SMILES CACTVS 3.385 COCCNC(=O)N1CCN(CC1)C(=O)c2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCNC(=O)N1CCN(CC1)C(=O)c2ccco2

IUPAC InChI

InChI=1S/C13H19N3O4/c1-19-10-4-14-13(18)16-7-5-15(6-8-16)12(17)11-3-2-9-20-11/h2-3,9H,4-8,10H2,1H3,(H,14,18)

IUPAC InChI key

TWBMOZBLGOYZIK-UHFFFAOYSA-N
Y1P

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-26

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned