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- ChemComp-RCB: 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCB
NameName: 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
Synonyms: p-nitrophenyl beta-D-cellotrioside

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Chemical information

Composition
Formula: C24H35NO18 / Number of atoms: 78 / Formula weight: 625.531 / Formal charge: 0
Others

3a9a
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A9A
History
Create componentOct 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / 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 11.02[O-][N+](=O)c4ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)cc4
CACTVS 3.352OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)Oc4ccc(cc4)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)Oc4ccc(cc4)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1

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InChIKey

InChI 1.03BETIRLUWOMCBBJ-ZENQEEDISA-N

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SYSTEMATIC NAME

ACDLabs 11.024-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
OpenEye OEToolkits 1.6.1(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-3abx:
CcCel6C, a glycoside hydrolase family 6 enzyme, complexed with p-nitrophenyl beta-D-cellotrioside

PDB-3voi:
CcCel6A catalytic domain complexed with p-nitrophenyl beta-D-cellotrioside

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