Chemical Components in the PDB

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N48 : Summary

Code

N48

One-letter code

X

Molecule name

4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.5 4-cyano-~{N}-(7-methoxy-1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)benzenesulfonamide

Formula

C19 H17 N3 O4 S

Formal charge

0

Molecular weight

383.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
SMILES CACTVS 3.385 COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
SMILES OpenEye OEToolkits 2.0.5 CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C
Canonical SMILES CACTVS 3.385 COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C

IUPAC InChI

InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3

IUPAC InChI key

OHKRNOLZIOHQBM-UHFFFAOYSA-N
N48

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-30

Last modified at

2017-02-03

Status

Released

Obsoleted

Not Assigned