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- ChemComp-ZWN: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZWN
NameName: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Synonyms: Naringin

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Chemical information

Composition
Formula: C27H32O14 / Number of atoms: 73 / Formula weight: 580.535 / Formal charge: 0
Others

8sfu

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SFU
History
Create componentApr 13, 2023
Modify synonymsApr 13, 2023
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Oc1ccc(cc1)C1CC(=O)c2c(O)cc(cc2O1)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
CACTVS 3.385C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2Oc3cc(O)c4C(=O)C[CH](Oc4c3)c5ccc(O)cc5)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)OC(CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

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InChIKey

InChI 1.06DFPMSGMNTNDNHN-ZPHOTFPESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7(2~{S})-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-2,3-dihydrochromen-4-one

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PDB entries

Showing all 1 items

PDB-8sfu:
Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with naringin

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