Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BVE : Summary

Code

BVE

One-letter code

X

Molecule name

4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

Formula

C31 H27 N2 O2 S

Formal charge

1

Molecular weight

491.623 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5

IUPAC InChI

InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1

IUPAC InChI key

PORBWRYRABBHDX-UHFFFAOYSA-N
BVE

wwPDB Information

Atom count

63 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-16

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned