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- ChemComp-67I: (2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 67I
NameName: (2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid

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Chemical information

Composition
Formula: C11H10Br2N2O2 / Number of atoms: 27 / Formula weight: 362.017 / Formal charge: 0
Others

8hyv
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 67I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HYV
History
Create componentJan 12, 2023
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / 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]c2c(Br)cc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7c1c(cc(c2c1c(c[nH]2)CC(C(=O)O)N)Br)Br

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)Br)Br

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InChI

InChI 1.06InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1

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InChIKey

InChI 1.06UURVQGNSCUCIQS-VIFPVBQESA-N

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PDB entries

Showing all 5 items

PDB-8ji2:
Crystal structure of AetD in complex with 5,7-dibromo-L-tryptophan

PDB-8ji3:
Crystal structure of AetD in complex with 5,7-dibromo-L-tryptophan and two Fe2+

PDB-8twn:
Crystal structure of nitrile synthase AetD with substrate bound

PDB-8twt:
Crystal structure of nitrile synthase AetD with substrate bound and cofactor partially assembled

PDB-8tww:
Crystal structure of nitrile synthase AetD with substrate bound and cofactor fully assembled

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