Chemical Components in the PDB

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W4A : Summary

Code

W4A

One-letter code

X

Molecule name

5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

Systematic names

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

Formula

C18 H20 F3 N3 O2

Formal charge

0

Molecular weight

367.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F

IUPAC InChI

InChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)

IUPAC InChI key

STWLHUZLPCVTAS-UHFFFAOYSA-N
W4A

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-25

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned