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- ChemComp-E9M: N-methyl-L-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: E9M
NameName: N-methyl-L-tryptophan

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Chemical information

Composition
Formula: C12H14N2O2 / Number of atoms: 30 / Formula weight: 218.252 / Formal charge: 0
Others

6bvw

TRP

Type: L-peptide linking / PDB classification: ATOMP / One letter code: W / Three letter code: E9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BVW / Parent comp.: TRP
History
Create componentDec 14, 2017
Modify atom idDec 10, 2018
Initial releaseDec 19, 2018
Modify one letter codeDec 19, 2018
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(C)C(Cc1cnc2c1cccc2)C(=O)O
CACTVS 3.385CN[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6CNC(Cc1c[nH]c2c1cccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

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InChIKey

InChI 1.03CZCIKBSVHDNIDH-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-L-tryptophan
OpenEye OEToolkits 1.7.6(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

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PDB entries

Showing all 1 items

PDB-7w8y:
DMSPP- and Naplha-Me-Trp-bound 6-dimethylallyl tryptophan synthase, IptA

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