Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y0J : Summary

Code

Y0J

One-letter code

X

Molecule name

N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(1,3-benzoxazol-2-yl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

Formula

C17 H16 N4 O4

Formal charge

0

Molecular weight

340.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4)=O
SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4
Canonical SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4

IUPAC InChI

InChI=1S/C17H16N4O4/c22-15(14-6-3-11-24-14)20-7-9-21(10-8-20)17(23)19-16-18-12-4-1-2-5-13(12)25-16/h1-6,11H,7-10H2,(H,18,19,23)

IUPAC InChI key

HEPZUVCMUSWIQM-UHFFFAOYSA-N
Y0J

wwPDB Information

Atom count

41 (25 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