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- ChemComp-BH5: hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BH5
NameName: hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

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Chemical information

Composition
Formula: C20H40N2O7P2 / Number of atoms: 71 / Formula weight: 482.488 / Formal charge: 0
Others

3wci

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WCI
History
Create componentJun 18, 2013
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-]

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InChI

InChI 1.03InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)

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InChIKey

InChI 1.03BWBSGQBVVSKFMY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
OpenEye OEToolkits 1.7.6oxidanyl-[(1R)-1-oxidanyl-2-(3-pentadecylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate

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PDB entries

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PDB-3wci:
The complex structure of HsSQS wtih ligand,BPH1325

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