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- ChemComp-N1Z: hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1Z
NameName: hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

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Chemical information

Composition
Formula: C13H26N2O7P2 / Number of atoms: 50 / Formula weight: 384.302 / Formal charge: 0
Others

4n1z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N1Z
History
Create componentOct 24, 2013
Initial releaseDec 10, 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)CCCCCCCC
CACTVS 3.385CCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC[n+]1ccn(C[C@@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)C[C@@](O)(P(=O)(O)O)P(=O)(O)[O-]

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InChI

InChI 1.03InChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)

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InChIKey

InChI 1.03AZKPHAACXOXPFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4n1z:
Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1222

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