Chemical Components in the PDB

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MLQ : Summary

Code

MLQ

One-letter code

X

Molecule name

(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

Formula

C21 H22 Cl2 N2 O4 S3

Formal charge

0

Molecular weight

533.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
Canonical SMILES CACTVS 3.385 CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC[C@H](C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl

IUPAC InChI

InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1

IUPAC InChI key

GTNKAJJMCCFDIU-QGZVFWFLSA-N
MLQ

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-18

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned