Chemical Components in the PDB

pdbe.org/chem
spacer

CVK : Summary

Code

CVK

One-letter code

X

Molecule name

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline

Formula

C24 H26 N2 O3

Formal charge

0

Molecular weight

390.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34
SMILES OpenEye OEToolkits 2.0.6 CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4

IUPAC InChI

InChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3

IUPAC InChI key

LEFMIEUBWDMNAT-UHFFFAOYSA-N
CVK

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-08

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned