Chemical Components in the PDB

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IDA : Summary

Code

IDA

One-letter code

X

Molecule name

(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [2-(2-amino-2-oxoethyl)-5-propyl-1H-indol-7-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[2-(2-amino-2-oxo-ethyl)-5-propyl-1H-indol-7-yl]ethanoic acid

Formula

C15 H18 N2 O3

Formal charge

0

Molecular weight

274.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC
SMILES CACTVS 3.341 CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1
SMILES OpenEye OEToolkits 1.5.0 CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N
Canonical SMILES CACTVS 3.341 CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N

IUPAC InChI

InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

IUPAC InChI key

OMLOGGCSARAIGZ-UHFFFAOYSA-N
IDA

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned