Chemical Components in the PDB

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LS1 : Summary

Code

LS1

One-letter code

X

Molecule name

N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.0 N-methyl-4-[[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]amino]benzenesulfonamide

Formula

C16 H15 N3 O3 S

Formal charge

0

Molecular weight

329.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
SMILES CACTVS 3.341 CN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
SMILES OpenEye OEToolkits 1.5.0 CNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O
Canonical SMILES CACTVS 3.341 CN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CNS(=O)(=O)c1ccc(cc1)N\C=C/2\c3ccccc3NC2=O

IUPAC InChI

InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

IUPAC InChI key

IKASAFLVQIJQOK-UVTDQMKNSA-N
LS1

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned