Chemical Components in the PDB

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6WY : Summary

Code

6WY

One-letter code

X

Molecule name

1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione

Formula

C22 H21 F N4 O4

Formal charge

0

Molecular weight

424.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES OpenEye OEToolkits 2.0.5 CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
Canonical SMILES OpenEye OEToolkits 2.0.5 CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

IUPAC InChI

InChI=1S/C22H21FN4O4/c1-2-25-9-10-26(13-19(25)28)21(30)16-11-14(7-8-17(16)23)12-27-18-6-4-3-5-15(18)20(29)24-22(27)31/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29,31)

IUPAC InChI key

LGFTWORQFUMEPZ-UHFFFAOYSA-N
6WY

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-12

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned