Chemical Components in the PDB

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Q8S : Summary

Code

Q8S

One-letter code

X

Molecule name

5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 5-bromanyl-3-chloranyl-~{N}-(1-cyclopentyl-2-methyl-imidazol-4-yl)-2-oxidanyl-benzenesulfonamide

Formula

C15 H17 Br Cl N3 O3 S

Formal charge

0

Molecular weight

434.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C
SMILES CACTVS 3.385 Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br
Canonical SMILES CACTVS 3.385 Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br

IUPAC InChI

InChI=1S/C15H17BrClN3O3S/c1-9-18-14(8-20(9)11-4-2-3-5-11)19-24(22,23)13-7-10(16)6-12(17)15(13)21/h6-8,11,19,21H,2-5H2,1H3

IUPAC InChI key

WOKCPJTYIUMFPY-UHFFFAOYSA-N
Q8S

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-03

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned