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- ChemComp-NPF: 2-nitrophenyl beta-D-fucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: NPF
NameName: 2-nitrophenyl beta-D-fucopyranoside
Synonyms: ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE; 2-nitrophenyl 6-deoxy-beta-D-galactopyranoside; 2-nitrophenyl beta-D-fucoside;

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Chemical information

Composition
Formula: C12H15NO7 / Number of atoms: 35 / Formula weight: 285.25 / Formal charge: 0
Others

1efa

FCB

Type: D-saccharide / PDB classification: ATOMS / Three letter code: NPF / Model coordinates PDB-ID: 1EFA / Parent comp.: FCB
History
Create componentFeb 8, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / PubChem / SureChEMBL / 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 10.04[O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)C)cccc2
CACTVS 3.341C[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)Oc2ccccc2[N+](=O)[O-])O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc2ccccc2[N+](=O)[O-])O)O)O

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InChI

InChI 1.03InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

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InChIKey

InChI 1.03SWRPIVXPHLYETN-BVWHHUJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-nitrophenyl 6-deoxy-beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0orthonitrophenyl-b-D-fucopyranoside

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PDB entries

Showing all 3 items

PDB-1efa:
CRYSTAL STRUCTURE OF THE LAC REPRESSOR DIMER BOUND TO OPERATOR AND THE ANTI-INDUCER ONPF

PDB-1jwl:
Structure of the Dimeric lac Repressor/Operator O1/ONPF Complex

PDB-2paf:
Crystal Structure of the Lactose Repressor bound to anti-inducer ONPF in induced state

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