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- ChemComp-DCB: 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DCB
NameName: 2,4-dinitrophenyl-2-deoxy-2-fluoro-beta-D-cellobioside
Synonyms: 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE

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Chemical information

Composition
Formula: C18H23FN2O14 / Number of atoms: 58 / Formula weight: 510.379 / Formal charge: 0
Others

4a3h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCB / Model coordinates PDB-ID: 4A3H
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04[O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)c3
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F

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InChI

InChI 1.03InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

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InChIKey

InChI 1.03WFVCNOHOODVBQK-IUBYCILNSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dinitrophenyl 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-1h2j:
ENDOGLUCANASE CEL5A IN COMPLEX WITH UNHYDROLYSED AND COVALENTLY LINKED 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-CELLOBIOSIDE AT 1.15 A RESOLUTION

PDB-4a3h:
2',4' DINITROPHENYL-2-DEOXY-2-FLURO-B-D-CELLOBIOSIDE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS AT 1.6 A RESOLUTION

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