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- ChemComp-6LA: methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6LA
NameName: methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside

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Chemical information

Composition
Formula: C12H19NO8 / Number of atoms: 40 / Formula weight: 305.281 / Formal charge: 0
Others

5jkx
PDB Unreleased entry

Type: D-saccharide / PDB classification: HETAIN / Three letter code: 6LA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JKX
History
Create componentApr 28, 2016
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(O)C1OC(C(O)=O)(C)OCC1OC2OC
CACTVS 3.385CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC)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]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O

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InChI

InChI 1.03InChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1

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InChIKey

InChI 1.03KCXDWSUMIHDAQQ-KFRVFMFJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
OpenEye OEToolkits 2.0.4(2~{S},4~{a}~{R},6~{R},7~{S},8~{R},8~{a}~{S})-7-acetamido-6-methoxy-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 5 items

PDB-6cwf:
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe

PDB-6cwh:
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe (P1)

PDB-6cwi:
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe (C2)

PDB-6cwn:
Crystal structure of SpaA-SLH/G109A in complex with 4,6-Pyr-beta-D-ManNAcOMe

PDB-6cwr:
Crystal structure of SpaA-SLH/G46A/G109A in complex with 4,6-Pyr-beta-D-ManNAcOMe

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