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- ChemComp-CPB: 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: CPB
NameName: 2-(2-chloro-phenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-piperidin-4-yl)-4H-benzopyran-4-one
Synonyms: FLAVOPIRIDOL

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Chemical information

Composition
Formula: C21H20ClNO5 / Number of atoms: 48 / Formula weight: 401.84 / Formal charge: 0
Others

1c8k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPB / Model coordinates PDB-ID: 1C8K
History
Create componentMay 11, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O
CACTVS 3.341CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
OpenEye OEToolkits 1.5.0CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O

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SMILES CANONICAL

CACTVS 3.341CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
OpenEye OEToolkits 1.5.0C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O

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InChI

InChI 1.03InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

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InChIKey

InChI 1.03BIIVYFLTOXDAOV-YVEFUNNKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
OpenEye OEToolkits 1.5.02-(2-chlorophenyl)-5,7-dihydroxy-8-[(1S,3S,4R)-3-hydroxy-1-methyl-piperidin-4-yl]chromen-4-one

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PDB entries

Showing all 5 items

PDB-1c8k:
FLAVOPIRIDOL INHIBITS GLYCOGEN PHOSPHORYLASE BY BINDING AT THE INHIBITOR SITE

PDB-1e1y:
Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site

PDB-3blr:
Crystal Structure of Human CDK9/cyclinT1 in complex with Flavopiridol

PDB-3ebp:
Glycogen Phosphorylase b/flavopiridol complex

PDB-4o71:
Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL

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