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- ChemComp-D9Y: 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9Y
NameName: 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

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Chemical information

Composition
Formula: C18H31N3O4 / Number of atoms: 56 / Formula weight: 353.456 / Formal charge: 0
Others

5qbp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QBP
History
Create componentOct 23, 2017
Initial releaseApr 22, 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

ACDLabs 12.01OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2)O4
CACTVS 3.385O[CH]1[CH](NC(=O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC4
OpenEye OEToolkits 2.0.6C1CCC(CC1)NC(=O)NC2C3COC(O3)C(C2O)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4
OpenEye OEToolkits 2.0.6C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C18H31N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h12-17,22H,1-11H2,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03NLUHIVDPQQPQPD-OVYGPGRDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (non-preferred name)
OpenEye OEToolkits 2.0.61-cyclohexyl-3-[(1~{S},2~{S},3~{S},4~{R},5~{R})-3-oxidanyl-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

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PDB entries

Showing all 1 items

PDB-5qbp:
Crystal structure of Endothiapepsin-NAT17-347290a complex

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