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- ChemComp-78U: (betaS)-beta-methyl-L-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: 78U
NameName: (betaS)-beta-methyl-L-tryptophan

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Chemical information

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

5t6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T6M
History
Create componentSep 12, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 12.01OC(C(C(C)c2c1c(cccc1)nc2)N)=O
CACTVS 3.385C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(c1c[nH]c2c1cccc2)C(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1

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InChIKey

InChI 1.03CZSQAYAIWDEOSA-CPCISQLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(betaS)-beta-methyl-L-tryptophan
OpenEye OEToolkits 2.0.6(2~{S},3~{S})-2-azanyl-3-(1~{H}-indol-3-yl)butanoic acid

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PDB entries

Showing all 1 items

PDB-5t6m:
Structure of the tryptophan synthase b-subunit from Pyroccus furiosus with b-methyltryptophan non-covalently bound

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