Chemical Components in the PDB

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EI9 : Summary

Code

EI9

One-letter code

X

Molecule name

3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.7 3-[(1-oxidanylidene-2~{H}-isoquinolin-7-yl)-(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

Formula

C21 H16 F N3 O5 S2

Formal charge

0

Molecular weight

473.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4
Canonical SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4

IUPAC InChI

InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)

IUPAC InChI key

YZXHBGDGBOTODO-UHFFFAOYSA-N
EI9

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-20

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned