Chemical Components in the PDB

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ZJI : Summary

Code

ZJI

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C13 H17 N3 O3

Formal charge

0

Molecular weight

263.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NC1CC1)c1ccco1
SMILES CACTVS 3.385 O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3
Canonical SMILES CACTVS 3.385 O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3

IUPAC InChI

InChI=1S/C13H17N3O3/c17-12(11-2-1-9-19-11)15-5-7-16(8-6-15)13(18)14-10-3-4-10/h1-2,9-10H,3-8H2,(H,14,18)

IUPAC InChI key

XDMLFKCHHBCVAB-UHFFFAOYSA-N
ZJI

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-14

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned