Chemical Components in the PDB

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IR6 : Summary

Code

IR6

One-letter code

X

Molecule name

1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
OpenEye OEToolkits 1.7.6 1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethanone

Formula

C23 H19 N O4 S

Formal charge

0

Molecular weight

405.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c4ccccc4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C
SMILES CACTVS 3.370 CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4S(=O)(=O)C
Canonical SMILES CACTVS 3.370 CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4S(=O)(=O)C

IUPAC InChI

InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3

IUPAC InChI key

DNOOBVIUDXIJGO-UHFFFAOYSA-N
IR6

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-16

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned