Chemical Components in the PDB

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48K : Summary

Code

48K

One-letter code

X

Molecule name

N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.2 N-(2-dimethylaminoethyl)-4-[[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]amino]benzenesulfonamide

Formula

C19 H22 N4 O3 S

Formal charge

0

Molecular weight

386.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
SMILES CACTVS 3.370 CN(C)CCN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
SMILES OpenEye OEToolkits 1.7.2 CN(C)CCNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O
Canonical SMILES CACTVS 3.370 CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 CN(C)CCNS(=O)(=O)c1ccc(cc1)N/C=C\2/c3ccccc3NC2=O

IUPAC InChI

InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-

IUPAC InChI key

CZOHIJSWNBOVJE-LGMDPLHJSA-N
48K

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned