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- ChemComp-D4I: methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D4I
NameName: methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside

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Chemical information

Composition
Formula: C31H47N3O20 / Number of atoms: 101 / Formula weight: 781.713 / Formal charge: 0
Others

7sv4

Type: non-polymer / PDB classification: HETAIN / Three letter code: D4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SV4
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)C2OC(C)(OCC2OC1OC1C(O)C(NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C)(OC12)C(=O)O)OC)C(=O)O
CACTVS 3.385CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH]5CO[C](C)(O[CH]5[CH](O)[CH]4NC(C)=O)C(O)=O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC5C4OC(OC5)(C)C(=O)O)OC)NC(=O)C)CO)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]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=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)O[C@@H]4[C@@H]([C@@H](O[C@H]5[C@H]4O[C@@](OC5)(C)C(=O)O)OC)NC(=O)C)CO)O

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InChI

InChI 1.03InChI=1S/C31H47N3O20/c1-10(36)32-16-19(39)21(51-27-17(33-11(2)37)20(40)22-14(50-27)8-46-30(4,53-22)28(41)42)13(7-35)48-26(16)52-24-18(34-12(3)38)25(45-6)49-15-9-47-31(5,29(43)44)54-23(15)24/h13-27,35,39-40H,7-9H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,30+,31+/m1/s1

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InChIKey

InChI 1.03TVHSRPKDDVTCLX-FLRWZPIQSA-N

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SYSTEMATIC NAME

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

PDB-7sv4:
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAc-(1->3)-4,6-Pyr-beta-D-ManNAcOMe

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