Chemical Components in the PDB

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ET1 : Summary

Code

ET1

One-letter code

X

Molecule name

3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
OpenEye OEToolkits 1.5.0 3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid

Formula

C19 H19 N O6 S

Formal charge

0

Molecular weight

389.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O

IUPAC InChI

InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

IUPAC InChI key

YMPALHOKRBVHOJ-UHFFFAOYSA-N
ET1

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned