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- ChemComp-QP7: 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QP7
NameName: 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol

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Chemical information

Composition
Formula: C25H21FN4O / Number of atoms: 52 / Formula weight: 412.459 / Formal charge: 0
Others

6v5n

Type: non-polymer / PDB classification: HETAIN / Three letter code: QP7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V5N
History
Create componentDec 5, 2019
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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 12.01c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
CACTVS 3.385OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)

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InChIKey

InChI 1.03HLKIWJNLTMGQET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
OpenEye OEToolkits 2.0.73-[4-(4-fluorophenyl)-5-(2-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1~{H}-imidazol-2-yl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-6v5n:
EGFR(T790M/V948R) in complex with LN2084

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