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- ChemComp-5RK: (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RK
NameName: (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C25H30N2O5 / Number of atoms: 62 / Formula weight: 438.516 / Formal charge: 0
Others

7rev

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5RK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7REV
History
Create componentJul 23, 2021
Initial releaseAug 3, 2022
External linksUniChem / ChemSpider / SureChEMBL / 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 12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
CACTVS 3.385Cc1cc(ccc1NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccco4

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InChI

InChI 1.03InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1

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InChIKey

InChI 1.03KMBXDPSROWUABB-PEISPCAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{R},5~{S})-1-[[4-[[[4-(furan-2-yl)-2-methyl-phenyl]amino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-7rev:
Co-crystal structure of Chaetomium glucosidase with compound 3

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