Chemical Components in the PDB

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VKW : Summary

Code

VKW

One-letter code

X

Molecule name

8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

Formula

C20 H25 Cl N6 O

Formal charge

0

Molecular weight

400.905 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c(cccc4Cl)C(=O)N3
Canonical SMILES CACTVS 3.385 Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c(cccc4Cl)C(=O)N3

IUPAC InChI

InChI=1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)

IUPAC InChI key

HVYNZDGGVRBTFE-UHFFFAOYSA-N
VKW

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-26

Last modified at

2021-09-10

Status

Released

Obsoleted

Not Assigned