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- ChemComp-NPJ: 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NPJ
NameName: 4-nitrophenyl 4-O-alpha-D-glucopyranosyl-alpha-D-galactopyranoside
Synonyms: P-NITROPHENYL MALTOSIDE

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Chemical information

Composition
Formula: C18H25NO13 / Number of atoms: 57 / Formula weight: 463.39 / Formal charge: 0
Others

2ggx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPJ / Model coordinates PDB-ID: 2GGX
History
Create componentApr 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(CO)C(O)C(O)C1O)C(O)C2O)CO)cc3
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1

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InChIKey

InChI 1.03IAYJZWFYUSNIPN-LTHBGAKLSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-2ggx:
Crystal structure of the trimer neck and carbohydrate recognition domain of human surfactant protein D in complex with p-nitrophenyl maltoside

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