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- ChemComp-BSO: BIOTIN-D-SULFOXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: BSO
NameName: biotin-D-sulfoxide
Synonyms: 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

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Chemical information

Composition
Formula: C10H16N2O4S / Number of atoms: 33 / Formula weight: 260.31 / Formal charge: 0
Others

2c1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BSO / Model coordinates PDB-ID: 2C1S
History
Create componentSep 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 10.04O=S2CC1NC(=O)NC1C2CCCCC(=O)O
CACTVS 3.341OC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)O)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/m0/s1

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InChIKey

InChI 1.03KCSKCIQYNAOBNQ-OKPRWBIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.5.05-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

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PDB entries

Showing all 4 items

PDB-2c1s:
X-ray structure of biotin binding protein from chicken

PDB-3t6f:
Biotin complex of Y54F core streptavidin

PDB-3wyp:
Crystal structure of wild-type core streptavidin in complex with D-biotin/biotin-D-sulfoxide at 1.3 A resolution

PDB-4qmc:
Crystal structure of complex formed between phospholipase A2 and Biotin-sulfoxide at 1.09 A Resolution

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