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- ChemComp-64X: 5-bromo-L-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: 64X
NameName: 5-bromo-L-tryptophan

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Chemical information

Composition
Formula: C11H11BrN2O2 / Number of atoms: 27 / Formula weight: 283.121 / Formal charge: 0
Others

8hyu
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 64X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HYU
History
Create componentJan 12, 2023
Modify nameMar 31, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / HMDB / NMRShiftDB / 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

CACTVS 3.385N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)C[C@@H](C(=O)O)N

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InChI

InChI 1.06InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

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InChIKey

InChI 1.06KZDNJQUJBMDHJW-VIFPVBQESA-N

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PDB entries

Showing all 4 items

PDB-8cjf:
AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 5-bromo-L-tryptophan

PDB-8ji4:
Crystal structure of AetD in complex with 5-bromo-L-tryptophan

PDB-8ji5:
Crystal structure of AetD in complex with 5-bromo-L-tryptophan and two Fe2+

PDB-8jz4:
Crystal structure of AetF in complex with FAD and 5-bromo-L-tryptophan

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