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- ChemComp-EJT: 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE -

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Basic information

EntryDatabase: PDB chemical components / ID: EJT
NameName: 1,3-di(N-propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene

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Chemical information

Composition
Formula: C27H41N5O14 / Number of atoms: 87 / Formula weight: 659.64 / Formal charge: 0
Others

1qgl

Type: SACCHARIDE / PDB classification: HETAIN / Three letter code: EJT / Model coordinates PDB-ID: 1QGL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1

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InChIKey

InChI 1.03GKRIMQPDERYOML-LHMXEDMUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(azidomethyl)-N,N'-bis[3-(alpha-D-mannopyranosyloxy)propyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.05-(azidomethyl)-N,N'-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-1qgl:
Room temperature structure of concanavalin A complexed to bivalent ligand

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