Chemical Components in the PDB

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TR7 : Summary

Code

TR7

One-letter code

X

Molecule name

methyl L-tryptophanate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl L-tryptophanate
OpenEye OEToolkits 1.9.2 methyl (2S)-2-azanyl-3-(1H-indol-3-yl)propanoate

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C(N)Cc2c1ccccc1nc2
SMILES CACTVS 3.385 COC(=O)[CH](N)Cc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.9.2 COC(=O)C(Cc1c[nH]c2c1cccc2)N
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N

IUPAC InChI

InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1

IUPAC InChI key

KCUNTYMNJVXYKZ-JTQLQIEISA-N
TR7

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned