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- ChemComp-R7H: (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxye... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7H
NameName: (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C18H30N4O8S / Number of atoms: 61 / Formula weight: 462.518 / Formal charge: 0
Others

7a5x

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A5X
History
Create componentSep 15, 2020
Initial releaseNov 18, 2020
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

CACTVS 3.385CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[CH](O)[CH]2NC(C)=O)C(O)=O)nn1
OpenEye OEToolkits 2.0.7CCOCCn1cc(nn1)CSCC(C(C2C(C(CC(O2)C(=O)O)O)NC(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.385CCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C@H](O)[C@H]2NC(C)=O)C(O)=O)nn1
OpenEye OEToolkits 2.0.7CCOCCn1cc(nn1)CSC[C@H]([C@H]([C@H]2[C@@H]([C@H](CC(O2)C(=O)O)O)NC(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C18H30N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h7,12-17,24-26H,3-6,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,14-,15+,16+,17+/m0/s1

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InChIKey

InChI 1.03AQJNARPQFNBHOK-KMIMBKNBSA-N

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PDB entries

Showing all 1 items

PDB-7a5x:
Two copies of the catalytic domain of NanA sialidase from Streptococcus pneumoniae juxtaposed in the P212121 space group, in complex with DANA derivatized with a PEG linker on the glycerol group.

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