Chemical Components in the PDB

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5XK : Summary

Code

5XK

One-letter code

X

Molecule name

6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

Formula

C17 H19 Cl N2 O

Formal charge

0

Molecular weight

302.799 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
SMILES OpenEye OEToolkits 2.0.4 CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl
Canonical SMILES CACTVS 3.385 CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
Canonical SMILES OpenEye OEToolkits 2.0.4 CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl

IUPAC InChI

InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)

IUPAC InChI key

JCTQQDJVUAOWPC-UHFFFAOYSA-N
5XK

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-22

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned