Chemical Components in the PDB

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3WQ : Summary

Code

3WQ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H21 N O4 S

Formal charge

0

Molecular weight

371.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C
SMILES CACTVS 3.385 CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C

IUPAC InChI

InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3

IUPAC InChI key

KHWCPNJRJCNVRI-UHFFFAOYSA-N
3WQ

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-28

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned