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- ChemComp-HZE: 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZE
NameName: 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C22H24F2N4O2 / Number of atoms: 54 / Formula weight: 414.448 / Formal charge: 0
Others

6qei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QEI
History
Create componentJan 8, 2019
Initial releaseMay 1, 2019
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

CACTVS 3.385CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4
OpenEye OEToolkits 2.0.6CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4
OpenEye OEToolkits 2.0.6CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)

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InChIKey

InChI 1.03VLTSNEYKDGRFDU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6qei:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide

PDB-7a16:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2229238A (COMPOUND 43)

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