Chemical Components in the PDB

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0T0 : Summary

Code

0T0

One-letter code

X

Molecule name

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
OpenEye OEToolkits 1.7.6 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-benzamide

Formula

C17 H18 N2 O3 S

Formal charge

0

Molecular weight

330.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
Canonical SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2

IUPAC InChI

InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)

IUPAC InChI key

PBBCJGRZQLBCCD-UHFFFAOYSA-N
0T0

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned