Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KBO : Summary

Code

KBO

One-letter code

X

Molecule name

2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

Formula

C28 H34 N4 O2

Formal charge

0

Molecular weight

458.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4
Canonical SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4

IUPAC InChI

InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)

IUPAC InChI key

HUVCJXYEGHNBRX-UHFFFAOYSA-N
KBO

wwPDB Information

Atom count

68 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-23

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned