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- ChemComp-KG5: (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodi... -

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Basic information

EntryDatabase: PDB chemical components / ID: KG5
NameName: (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C27H37NO7 / Number of atoms: 72 / Formula weight: 487.585 / Formal charge: 0
Others

6rrw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RRW
History
Create componentMay 21, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1COCCCCCN2CC(C(C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4

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InChI

InChI 1.03InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1

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InChIKey

InChI 1.03FGUXCOMLHUOVQN-QGNCETNGSA-N

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PDB entries

Showing all 1 items

PDB-6rrw:
GOLGI ALPHA-MANNOSIDASE II in complex with (2R,3R,4R,5S)-1-(5-{[4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)benzyl]oxy}pentyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol

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