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- ChemComp-4V5: 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: 4V5
NameName: 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose
Synonyms: N-[3-(4-hydroxyphenyl)propanoyl]-alpha-D-glucosamine; 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucose;

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Chemical information

Composition
Formula: C15H21NO7 / Number of atoms: 44 / Formula weight: 327.33 / Formal charge: 0
Others

5brf

PA1

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 4V5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BRF / Parent comp.: PA1
History
Create componentJun 4, 2015
Initial releaseJun 17, 2015
Other modificationJul 3, 2020
Modify parent residueJul 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 / 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 12.01c2cc(CCC(NC1C(C(C(OC1O)CO)O)O)=O)ccc2O
CACTVS 3.385OC[CH]1O[CH](O)[CH](NC(=O)CCc2ccc(O)cc2)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCC(=O)NC2C(C(C(OC2O)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C15H21NO7/c17-7-10-13(20)14(21)12(15(22)23-10)16-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,10,12-15,17-18,20-22H,3,6-7H2,(H,16,19)/t10-,12-,13-,14-,15+/m1/s1

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InChIKey

InChI 1.03WKSQEORRFJBWEH-GZENYHORSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-3-(4-hydroxyphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-5brf:
Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor HPOP-GlcN

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