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- ChemComp-PFP: 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: PFP
NameName: 2-[5,6-bis-(4-methoxy-phenyl)-furo[2,3-D]pyrimidin-4-ylamino]-ethanol

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Chemical information

Composition
Formula: C22H21N3O4 / Number of atoms: 50 / Formula weight: 391.42 / Formal charge: 0
Others

2br1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFP / Model coordinates PDB-ID: 2BR1
History
Create componentApr 29, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1c(c2c(nc1)oc(c2c3ccc(OC)cc3)c4ccc(OC)cc4)NCCO
CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO

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InChI

InChI 1.03InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

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InChIKey

InChI 1.03ARBUGBBNEFAECO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol
OpenEye OEToolkits 1.5.02-[[5,6-bis(4-methoxyphenyl)furo[3,2-e]pyrimidin-4-yl]amino]ethanol

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PDB entries

Showing all 1 items

PDB-2br1:
Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

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