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- ChemComp-Z15: (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol -

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Basic information

EntryDatabase: PDB chemical components / ID: Z15
NameName: (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol

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Chemical information

Composition
Formula: C12H15ClO7 / Number of atoms: 35 / Formula weight: 306.696 / Formal charge: 0
Others

3np7

Type: D-saccharide / PDB classification: ATOMS / Three letter code: Z15 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NP7
History
Create componentJul 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 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 / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Cl)cc2O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1O)Cl)O)C2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Cl)cc2O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1O)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H15ClO7/c13-5-2-6(15)4(1-7(5)16)12-11(19)10(18)9(17)8(3-14)20-12/h1-2,8-12,14-19H,3H2/t8-,9-,10+,11-,12+/m1/s1

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InChIKey

InChI 1.03LHMIFDKRIZSEFV-ZIQFBCGOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol
OpenEye OEToolkits 1.7.0(2S,3R,4R,5S,6R)-2-(4-chloro-2,5-dihydroxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-3np7:
Glycogen phosphorylase complexed with 2,5-dihydroxy-3-(beta-D-glucopyranosyl)-chlorobenzene and 2,5-dihydroxy-4-(beta-D-glucopyranosyl)-chlorobenzene

PDB-3s0j:
The crystal structure of glycogen phosphorylase b in complex with 2,5-dihydroxy-4-(beta-D-glucopyranosyl)-chlorobenzene

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