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- ChemComp-WT5: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WT5
NameName: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C24H30N4O4 / Number of atoms: 62 / Formula weight: 438.519 / Formal charge: 0
Others

8eqx

Type: non-polymer / PDB classification: HETAIN / Three letter code: WT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EQX
History
Create componentOct 18, 2022
Initial releaseFeb 22, 2023
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)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O)C2CO)ccc1
CACTVS 3.385Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[nH]4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)n2)cc(c1)c4[nH]ccc4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4

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InChI

InChI 1.06InChI=1S/C24H30N4O4/c1-15-8-16(20-6-3-7-25-20)10-19(9-15)26-11-17-4-2-5-18(27-17)12-28-13-22(30)24(32)23(31)21(28)14-29/h2-10,21-26,29-32H,11-14H2,1H3/t21-,22+,23-,24-/m1/s1

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InChIKey

InChI 1.06FVGKDBDETCVPLQ-UEQSERJNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[6-[[[3-methyl-5-(1~{H}-pyrrol-2-yl)phenyl]amino]methyl]pyridin-2-yl]methyl]piperidine-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-8eqx:
Co-crystal structure of Chaetomium glucosidase with compound 21

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