Chemical Components in the PDB

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0FZ : Summary

Code

0FZ

One-letter code

X

Molecule name

4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide

Formula

C16 H16 N2 O3 S

Formal charge

0

Molecular weight

316.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c3ccc(C1=NCCc2cc(OC)ccc12)cc3
SMILES CACTVS 3.370 COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H16N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10H,8-9H2,1H3,(H2,17,19,20)

IUPAC InChI key

RZQVMYVIRNCVDY-UHFFFAOYSA-N
0FZ

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-05

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned