Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IMM : Summary

Code

IMM

One-letter code

X

Molecule name

1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {1-[(4-iodophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
OpenEye OEToolkits 1.5.0 2-[1-(4-iodophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoic acid

Formula

C19 H16 I N O4

Formal charge

0

Molecular weight

449.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
SMILES CACTVS 3.341 COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(I)cc3
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(I)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O

IUPAC InChI

InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

IUPAC InChI key

CXBFZYKAVCAPSV-UHFFFAOYSA-N
IMM

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned