Chemical Components in the PDB

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DT7 : Summary

Code

DT7

One-letter code

X

Molecule name

6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 11.02 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
OpenEye OEToolkits 1.6.1 (2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

Formula

C11 H16 N2 O4 S

Formal charge

0

Molecular weight

272.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2
SMILES CACTVS 3.352 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N
Canonical SMILES CACTVS 3.352 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)

IUPAC InChI key

YDCHIXAESCPAOW-UHFFFAOYSA-N
DT7

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned