Chemical Components in the PDB

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O7D : Summary

Code

O7D

One-letter code

W

Molecule name

4-methoxy-N-methyl-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methoxy-N-methyl-L-tryptophan
OpenEye OEToolkits 2.0.7 (2~{S})-3-(4-methoxy-1~{H}-indol-3-yl)-2-(methylamino)propanoic acid

Formula

C13 H16 N2 O3

Formal charge

0

Molecular weight

248.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(Cc1cnc2cccc(c12)OC)C(=O)O
SMILES CACTVS 3.385 CN[CH](Cc1c[nH]c2cccc(OC)c12)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O

IUPAC InChI

InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1

IUPAC InChI key

JOAGQVMOKFVKHN-JTQLQIEISA-N
O7D

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2019-06-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned