Chemical Components in the PDB

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8UM : Summary

Code

8UM

One-letter code

X

Molecule name

5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6 5-[(5~{S})-5-ethyl-5-methyl-6-oxidanylidene-1,4-dihydropyridin-3-yl]-~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)thiophene-2-sulfonamide

Formula

C21 H20 F N3 O4 S2

Formal charge

0

Molecular weight

461.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O
SMILES CACTVS 3.385 CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
SMILES OpenEye OEToolkits 2.0.6 CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
Canonical SMILES CACTVS 3.385 CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C

IUPAC InChI

InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1

IUPAC InChI key

SNANFQWFSNYTEC-NRFANRHFSA-N
8UM

wwPDB Information

Atom count

51 (31 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