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- ChemComp-2SU: alpha-(fluoromethyl)-D-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SU
NameName: alpha-(fluoromethyl)-D-tryptophan

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Chemical information

Composition
Formula: C12H13FN2O2 / Number of atoms: 30 / Formula weight: 236.242 / Formal charge: 0
Others

4obv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2SU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OBV
History
Create componentJan 24, 2014
Initial releaseOct 29, 2014
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(N)(CF)Cc2c1ccccc1nc2
CACTVS 3.385N[C](CF)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(CF)(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@](CF)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@](CF)(C(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1

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InChIKey

InChI 1.03BZEQVHKJCVLJMC-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01alpha-(fluoromethyl)-D-tryptophan
OpenEye OEToolkits 1.7.6(2R)-2-azanyl-2-(fluoranylmethyl)-3-(1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4obv:
Ruminococcus gnavus tryptophan decarboxylase RUMGNA_01526 (alpha-FMT)

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