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- ChemComp-5KM: 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5KM
NameName: 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

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Chemical information

Composition
Formula: C17H17NO6 / Number of atoms: 41 / Formula weight: 331.32 / Formal charge: 0
Others

7p11

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5KM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P11
History
Create componentJul 13, 2021
Initial releaseDec 15, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1

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InChIKey

InChI 1.03ZGVBVJVFIXTFPT-BZUAXINKSA-N

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PDB entries

Showing all 1 items

PDB-7p11:
Galectin-8 N-terminal carbohydrate recognition domain in complex with quinoline D-galactal ligand

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