Chemical Components in the PDB

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4KC : Summary

Code

4KC

One-letter code

X

Molecule name

4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide
OpenEye OEToolkits 1.9.2 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)benzenesulfonamide

Formula

C16 H16 N2 O3 S

Formal charge

0

Molecular weight

316.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O)N)=O)CC3
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3ccccc3C2
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN(C2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN(C2)C(=O)c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21)

IUPAC InChI key

FNPLXMFGUKXYIB-UHFFFAOYSA-N
4KC

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

2015-03-27

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned