Chemical Components in the PDB

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6WX : Summary

Code

6WX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H23 F N4 O4

Formal charge

0

Molecular weight

438.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES OpenEye OEToolkits 2.0.5 CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Canonical SMILES CACTVS 3.385 CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
Canonical SMILES OpenEye OEToolkits 2.0.5 CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

IUPAC InChI

InChI=1S/C23H23FN4O4/c1-2-9-26-10-11-27(14-20(26)29)22(31)17-12-15(7-8-18(17)24)13-28-19-6-4-3-5-16(19)21(30)25-23(28)32/h3-8,12H,2,9-11,13-14H2,1H3,(H,25,30,32)

IUPAC InChI key

JJDFDZDTXGPNIC-UHFFFAOYSA-N
6WX

wwPDB Information

Atom count

55 (32 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