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- ChemComp-BYY: 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BYY
NameName: 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid
Synonyms: selenobiotin

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Chemical information

Composition
Formula: C10H16N2O3Se / Number of atoms: 32 / Formula weight: 291.206 / Formal charge: 0
Others

5jd2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BYY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JD2
History
Create componentApr 18, 2016
Initial releaseNov 16, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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=C1NC2C(N1)C([Se]C2)CCCCC(O)=O
CACTVS 3.385OC(=O)CCCC[CH]1[Se]C[CH]2NC(=O)N[CH]12
OpenEye OEToolkits 2.0.4C1C2C(C([Se]1)CCCCC(=O)O)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCC[C@@H]1[Se]C[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 2.0.4C1[C@H]2[C@@H]([C@@H]([Se]1)CCCCC(=O)O)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C10H16N2O3Se/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

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InChIKey

InChI 1.03HVUDXAKXEONARI-ZKWXMUAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 2.0.45-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydroselenopheno[3,4-d]imidazol-4-yl]pentanoic acid

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PDB entries

Showing all 1 items

PDB-5jd2:
SFX structure of corestreptavidin-selenobiotin complex

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