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- ChemComp-FHY: (2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FHY
NameName: (2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2- ...Name: (2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

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Chemical information

Composition
Formula: C20H32N2O13 / Number of atoms: 67 / Formula weight: 508.474 / Formal charge: 0
Others

6cwl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CWL
History
Create componentApr 2, 2018
Initial releaseAug 15, 2018
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 12.01CC(=O)NC2C(OC)OC1COC(OC1C2OC3OC(CO)C(C(C3NC(C)=O)O)O)(C)C(O)=O
CACTVS 3.385CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1OC2C(C(OC3C2OC(OC3)(C)C(=O)O)OC)NC(=O)C)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@@H](O[C@H]3[C@H]2O[C@@](OC3)(C)C(=O)O)OC)NC(=O)C)CO)O)O

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InChI

InChI 1.03InChI=1S/C20H32N2O13/c1-7(24)21-11-14(27)13(26)9(5-23)32-18(11)34-16-12(22-8(2)25)17(30-4)33-10-6-31-20(3,19(28)29)35-15(10)16/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1

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InChIKey

InChI 1.03HMXWDMHKOICGNH-MYXXRMNRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
OpenEye OEToolkits 2.0.6(2~{S},4~{a}~{R},6~{R},7~{S},8~{R},8~{a}~{S})-7-acetamido-8-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methoxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6cwl:
Crystal structure of SpaA-SLH in complex with beta-D-GlcNAc-(1->3)-4,6-Pyr-beta-D-ManNAcOMe

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