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- ChemComp-LAM: 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLU... -

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Basic information

EntryDatabase: PDB chemical components / ID: LAM
NameName: 4'-nitrophenyl-S-(beta-D-glucopyranosyl)-(1-3)-(3-thio-beta-D-glucopyranosyl)-(1-3)-beta-D-glucopyranoside
Synonyms: 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE

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Chemical information

Composition
Formula: C24H35NO17S / Number of atoms: 78 / Formula weight: 641.596 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAM / Ideal coordinates details: Corina
History
Create componentJun 4, 2001
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(CO)C(O)C(OC2OC(CO)C(O)C(SC1OC(C(O)C(O)C1O)CO)C2O)C3O)cc4
CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[CH]3O[CH](CO)[CH](O)[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O)C1O
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)SC4C(C(C(C(O4)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)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 1.03VWNONHZCCMYIGR-VGNFVTAUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1j8v:
Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme Exo1 in complex with 4'-nitrophenyl 3I-thiolaminaritrioside

PDB-6jgn:
Crystal structure of barley exohydrolaseI W434H in complex with 4'-nitrophenyl thiolaminaribioside

PDB-6jgr:
Crystal structure of barley exohydrolaseI W434Y in complex with 4'-nitrophenyl thiolaminaribioside

PDB-6l1j:
Crystal structure of barley exohydrolaseI W434A mutant in complex with 4'-nitrophenyl thiolaminaritrioside

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