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- ChemComp-KJQ: (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol -

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Basic information

EntryDatabase: PDB chemical components / ID: KJQ
NameName: (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol

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Chemical information

Composition
Formula: C26H21N3O2 / Number of atoms: 52 / Formula weight: 407.464 / Formal charge: 0
Others

4jq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JQ7
History
Create componentMar 25, 2013
Initial releaseJun 19, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO
CACTVS 3.370OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1

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InChIKey

InChI 1.03CCGBAJCQZPJWCS-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
OpenEye OEToolkits 1.7.6(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenyl-ethanol

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PDB entries

Showing all 1 items

PDB-4jq7:
Crystal structure of EGFR kinase domain in complex with compound 2a

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