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- ChemComp-HC6: (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorphol... -

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Basic information

EntryDatabase: PDB chemical components / ID: HC6
NameName: (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)

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Chemical information

Composition
Formula: C24H34N2O4 / Number of atoms: 64 / Formula weight: 414.538 / Formal charge: 2
Others

3f2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HC6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F2R
History
Create componentOct 31, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4
CACTVS 3.341C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4
OpenEye OEToolkits 1.5.0C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C

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SMILES CANONICAL

CACTVS 3.341C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
OpenEye OEToolkits 1.5.0C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C

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InChI

InChI 1.03InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1

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InChIKey

InChI 1.03JIWUESGGKYLPPG-DNQXCXABSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
OpenEye OEToolkits 1.5.0(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

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PDB entries

Showing all 6 items

PDB-3f2r:
Crystal structure of human choline kinase alpha in complex with hemicholinium-3

PDB-3g15:
Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP

PDB-8j74:
Human high-affinity choline transporter CHT1 in the HC-3-bound outward-facing open conformation, dimeric state

PDB-8j75:
Human high-affinity choline transporter CHT1 in the HC-3-bound outward-facing open conformation, monomeric state

PDB-8zqo:
Human high-affinity choline transporter CHT1 bound to HC-3 under NaCl condition, with sodium and chloride ions coordinated.

PDB-9bim:
Cryo-EM structure of human CHT1 in the HC-3 bound outward-facing state

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