Chemical Components in the PDB

pdbe.org/chem
spacer

0SZ : Summary

Code

0SZ

One-letter code

X

Molecule name

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
OpenEye OEToolkits 1.7.6 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

Formula

C16 H15 N O4 S

Formal charge

0

Molecular weight

317.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)

IUPAC InChI key

ZGVIUMKHTXKKOX-UHFFFAOYSA-N
0SZ

wwPDB Information

Atom count

37 (22 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