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- ChemComp-J73: METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: J73
NameName: methanol triazol ethyl phenyl 1O-alpha-D-mannopyranoside

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Chemical information

Composition
Formula: C17H23N3O7 / Number of atoms: 50 / Formula weight: 381.38 / Formal charge: 0
Others

4avj

Type: non-polymer / PDB classification: HETAIN / Three letter code: J73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AVJ
History
Create componentMay 26, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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(c1ccc(cc1)CCn2nnc(c2)CO)C3OC(C(O)C(O)C3O)CO
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(CCn3cc(CO)nn3)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)OC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1

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InChIKey

InChI 1.03BCFCTVRYNLVCND-NRKLIOEPSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]ethyl}phenyl alpha-D-mannopyranoside
OpenEye OEToolkits 1.9.2(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-4avj:
Structure of the FimH lectin domain in the trigonal space group, in complex with a methanol triazol ethyl phenyl alpha-D-mannoside at 2.1 A resolution

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