Chemical Components in the PDB

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8US : Summary

Code

8US

One-letter code

X

Molecule name

N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]thiophene-2-sulfonamide

Formula

C17 H16 F N3 O4 S2

Formal charge

0

Molecular weight

409.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O
SMILES CACTVS 3.385 O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O
Canonical SMILES CACTVS 3.385 O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O

IUPAC InChI

InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1

IUPAC InChI key

DSUZLJDXUJUTGI-LLVKDONJSA-N
8US

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned