Chemical Components in the PDB

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IAV : Summary

Code

IAV

One-letter code

X

Molecule name

N-[1H-INDOL-3-YL-ACETYL]VALINE ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1H-indol-3-ylacetyl)-L-valine
OpenEye OEToolkits 1.5.0 (2S)-2-[2-(1H-indol-3-yl)ethanoylamino]-3-methyl-butanoic acid

Formula

C15 H18 N2 O3

Formal charge

0

Molecular weight

274.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2

IUPAC InChI

InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

IUPAC InChI key

AZEGJHGXTSUPPG-AWEZNQCLSA-N
IAV

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

2001-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned