Chemical Components in the PDB

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QXH : Summary

Code

QXH

One-letter code

X

Molecule name

~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

Formula

C37 H47 Br2 N5 O2

Formal charge

0

Molecular weight

753.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br
Canonical SMILES CACTVS 3.385 CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br

IUPAC InChI

InChI=1S/C37H47Br2N5O2/c1-3-37(4-2,28-45)36(46)40-35-22-31(26-43-17-13-41(14-18-43)24-29-5-9-33(38)10-6-29)21-32(23-35)27-44-19-15-42(16-20-44)25-30-7-11-34(39)12-8-30/h5-12,21-23,28H,3-4,13-20,24-27H2,1-2H3,(H,40,46)

IUPAC InChI key

FVBNIXZASNLFMF-UHFFFAOYSA-N
QXH

wwPDB Information

Atom count

93 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned