Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1O : Summary

Code

A1O

One-letter code

X

Molecule name

Quinabactin

Synonyms

1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits 1.7.6 1-(4-methylphenyl)-N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

Formula

C20 H24 N2 O3 S

Formal charge

0

Molecular weight

372.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
Canonical SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C

IUPAC InChI

InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3

IUPAC InChI key

IVHKSUMLZQXFPR-UHFFFAOYSA-N
A1O

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-28

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned