Chemical Components in the PDB

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I3N : Summary

Code

I3N

One-letter code

X

Molecule name

1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
OpenEye OEToolkits 1.5.0 2-[5-methoxy-2-methyl-1-(phenylmethyl)indol-3-yl]ethanoic acid

Formula

C19 H19 N O3

Formal charge

0

Molecular weight

309.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3
SMILES CACTVS 3.341 COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O

IUPAC InChI

InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

IUPAC InChI key

ZEKCBTQHDTUHRJ-UHFFFAOYSA-N
I3N

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned