Chemical Components in the PDB

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CM6 : Summary

Code

CM6

One-letter code

X

Molecule name

(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide
OpenEye OEToolkits 1.5.0 (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenyl-N-pyridin-4-yl-ethanamide

Formula

C19 H15 N5 O3 S2

Formal charge

0

Molecular weight

425.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccncc1)C(c2ccccc2)NS(=O)(=O)c3cccc4nsnc34
SMILES CACTVS 3.341 O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4
Canonical SMILES CACTVS 3.341 O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4

IUPAC InChI

InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

IUPAC InChI key

ADRNPUSZBRQDBG-KRWDZBQOSA-N
CM6

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned