Chemical Components in the PDB

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RXZ : Summary

Code

RXZ

One-letter code

X

Molecule name

SPHINX31

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-pyridin-4-yl-~{N}-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

Formula

C27 H24 F3 N5 O2

Formal charge

0

Molecular weight

507.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CN2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CN2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(F)(F)F

IUPAC InChI

InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)

IUPAC InChI key

VURLRACCOCGFDB-UHFFFAOYSA-N
RXZ

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-26

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned