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JK3 : Summary

Code

JK3

One-letter code

X

Molecule name

5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 5-bromo-N-[3-chloro-2-(4-prop-2-yn-1-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
OpenEye OEToolkits 1.5.0 5-bromo-N-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide

Formula

C18 H17 Br Cl N3 O2

Formal charge

0

Molecular weight

422.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
SMILES CACTVS 3.341 Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
SMILES OpenEye OEToolkits 1.5.0 C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
Canonical SMILES CACTVS 3.341 Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
Canonical SMILES OpenEye OEToolkits 1.5.0 C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br

IUPAC InChI

InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

IUPAC InChI key

MEFJFXHHHNDHEN-UHFFFAOYSA-N
JK3

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned