Chemical Components in the PDB

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Y2J : Summary

Code

Y2J

One-letter code

X

Molecule name

4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-(5-chloranylfuran-2-yl)carbonyl-~{N}-(2-methoxyethyl)piperazine-1-carboxamide

Formula

C13 H18 Cl N3 O4

Formal charge

0

Molecular weight

315.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O
SMILES CACTVS 3.385 COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl
Canonical SMILES CACTVS 3.385 COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl

IUPAC InChI

InChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19)

IUPAC InChI key

VHIWNIAUJINVEH-UHFFFAOYSA-N
Y2J

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-28

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned