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- ChemComp-Z0M: N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z0M
NameName: N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-A]pyridin-8-yl]-3-sulfanylpropanamide
Synonyms: GLCNACSTATIN F

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Chemical information

Composition
Formula: C19H25N3O4S / Number of atoms: 52 / Formula weight: 391.485 / Formal charge: 0
Others

2xpk

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z0M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XPK
History
Create componentAug 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(NC2c1nc(cn1C(C(O)C2O)CO)CCc3ccccc3)CCS
CACTVS 3.352OC[CH]1[CH](O)[CH](O)[CH](NC(=O)CCS)c2nc(CCc3ccccc3)cn12
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCc2cn3c(n2)C(C(C(C3CO)O)O)NC(=O)CCS

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SMILES CANONICAL

CACTVS 3.352OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3ccccc3)cn12
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)NC(=O)CCS

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InChI

InChI 1.03InChI=1S/C19H25N3O4S/c23-11-14-17(25)18(26)16(21-15(24)8-9-27)19-20-13(10-22(14)19)7-6-12-4-2-1-3-5-12/h1-5,10,14,16-18,23,25-27H,6-9,11H2,(H,21,24)/t14-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.03ZEEDRHPJCAOZKV-VDHUWJSZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanylpropanamide
OpenEye OEToolkits 1.6.1N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanyl-propanamide

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PDB entries

Showing all 1 items

PDB-2xpk:
Cell-penetrant, nanomolar O-GlcNAcase inhibitors selective against lysosomal hexosaminidases

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