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- ChemComp-2I7: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2I7
NameName: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C25H30N4O4 / Number of atoms: 63 / Formula weight: 450.53 / Formal charge: 0
Others

7r6j

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2I7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R6J
History
Create componentJun 28, 2021
Initial releaseJul 6, 2022
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 12.01Cc1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1
CACTVS 3.385Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1)c4ncccn4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4ncccn4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4ncccn4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4

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InChI

InChI 1.03InChI=1S/C25H30N4O4/c1-16-8-19(25-26-6-3-7-27-25)11-20(9-16)28-12-17-4-2-5-18(10-17)13-29-14-22(31)24(33)23(32)21(29)15-30/h2-11,21-24,28,30-33H,12-15H2,1H3/t21-,22+,23-,24-/m1/s1

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InChIKey

InChI 1.03MCCXVNXVINRCAD-UEQSERJNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7r6j:
Co-crystal structure of Chaetomium glucosidase with compound 1

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