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- ChemComp-D2Y: methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2Y
NameName: methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside

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Chemical information

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

7sv3

Type: non-polymer / PDB classification: HETAIN / Three letter code: D2Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SV3
History
Create componentNov 24, 2021
Initial releaseMar 9, 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 12.01CC(=O)NC1C(O)C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C(CO)OC1OC
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)C)OC)CO)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC)CO)O

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InChI

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

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7(2~{S},4~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{S})-7-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-oxidanyl-oxan-3-yl]oxy-2-methyl-8-oxidanyl-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 3 items

PDB-7sv3:
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe

PDB-7sv5:
Crystal structure of SpaA-SLH/G109A in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe

PDB-7sv6:
Crystal structure of SpaA-SLH/G46A/G109A in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe

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