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- ChemComp-2YP: (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-aceta... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YP
NameName: (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

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Chemical information

Composition
Formula: C19H30N2O12 / Number of atoms: 63 / Formula weight: 478.448 / Formal charge: 0
Others

4q5k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q5K
History
Create componentApr 24, 2014
Initial releaseMay 21, 2014
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 12.01O=C(O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C
CACTVS 3.385C[CH](O[CH]1[CH](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)O)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C

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InChI

InChI 1.03InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1

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InChIKey

InChI 1.03MWWQKONGFKUAEK-STFZFCBQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

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PDB entries

Showing all 3 items

PDB-4q5k:
Crystal structure of a N-acetylmuramoyl-L-alanine amidase (BACUNI_02947) from Bacteroides uniformis ATCC 8492 at 1.30 A resolution

PDB-8zke:
Cryo-EM structure of inward-facing Anhydromuropeptide permease (AmpG) in complex with GlcNAc-1,6-anhMurNAc

PDB-9j9z:
Cryo-EM structure of Outward state Anhydromuropeptide permease (AmpG) complex with GlcNAc-1,6-anhMurNAc

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