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- ChemComp-WJF: (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJF
NameName: (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C24H29ClN4O5 / Number of atoms: 63 / Formula weight: 488.964 / Formal charge: 0
Others

8egv

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EGV
History
Create componentSep 14, 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 12.01OCC1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)cc(c1)c1ncon1
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O

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InChI

InChI 1.06InChI=1S/C24H29ClN4O5/c25-18-9-17(24-27-14-34-28-24)10-19(11-18)26-7-5-15-1-3-16(4-2-15)6-8-29-12-21(31)23(33)22(32)20(29)13-30/h1-4,9-11,14,20-23,26,30-33H,5-8,12-13H2/t20-,21+,22-,23-/m1/s1

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InChIKey

InChI 1.06IECIOXOWPHIYDY-KAOXLYBCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{R},5~{S})-1-[2-[4-[2-[[3-chloranyl-5-(1,2,4-oxadiazol-3-yl)phenyl]amino]ethyl]phenyl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-8egv:
Co-crystal structure of Chaetomium glucosidase with compound 12

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