Chemical Components in the PDB

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LTK : Summary

Code

LTK

One-letter code

X

Molecule name

~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide

Formula

C16 H15 Cl N2 O2 S2

Formal charge

0

Molecular weight

366.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl
Canonical SMILES CACTVS 3.385 Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl

IUPAC InChI

InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3

IUPAC InChI key

OMVVAHZLDYMIPY-UHFFFAOYSA-N
LTK

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

2019-09-04

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned