Chemical Components in the PDB

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MQI : Summary

Code

MQI

One-letter code

X

Molecule name

8-HYDROSULFONYL-2-METHYLQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 8-(dioxidosulfanyl)-3-methylquinoline
OpenEye OEToolkits 1.5.0 3-methyl-8-sulfino-quinoline

Formula

C10 H9 N O2 S

Formal charge

0

Molecular weight

207.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)c1cccc2cc(cnc12)C
SMILES CACTVS 3.341 Cc1cnc2c(cccc2[SH](=O)=O)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2cccc(c2nc1)S(=O)=O
Canonical SMILES CACTVS 3.341 Cc1cnc2c(cccc2[SH](=O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2cccc(c2nc1)S(=O)=O

IUPAC InChI

InChI=1S/C10H9NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-6,14H,1H3

IUPAC InChI key

RPLVDIXQTLHWEQ-UHFFFAOYSA-N
MQI

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned