Chemical Components in the PDB

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KU8 : Summary

Code

KU8

One-letter code

X

Molecule name

4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
OpenEye OEToolkits 1.5.0 4-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

Formula

C21 H21 F N4 O2

Formal charge

0

Molecular weight

380.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
Canonical SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F

IUPAC InChI

InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

IUPAC InChI key

HGEPGGJUGUMFHT-UHFFFAOYSA-N
KU8

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned