Chemical Components in the PDB

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MYI : Summary

Code

MYI

One-letter code

X

Molecule name

(5-methoxy-1H-indol-3-yl)acetic acid

Synonyms

5-methoxy-indole acetate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-(5-methoxy-1H-indol-3-yl)ethanoic acid

Formula

C11 H11 N O3

Formal charge

0

Molecular weight

205.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ccc2[nH]cc(CC(O)=O)c2c1
SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)c(c[nH]2)CC(=O)O
Canonical SMILES CACTVS 3.352 COc1ccc2[nH]cc(CC(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)c(c[nH]2)CC(=O)O

IUPAC InChI

InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

IUPAC InChI key

COCNDHOPIHDTHK-UHFFFAOYSA-N
MYI

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned