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- ChemComp-HYZ: N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: HYZ
NameName: N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C24H27FN8 / Number of atoms: 60 / Formula weight: 446.523 / Formal charge: 0
Others

2rgp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RGP
History
Create componentDec 4, 2007
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 10.04Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N
CACTVS 3.341Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5

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InChI

InChI 1.03InChI=1S/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)

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InChIKey

InChI 1.03IMHOFYWDXRUQBM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine
OpenEye OEToolkits 1.5.0N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine

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PDB entries

Showing all 1 items

PDB-2rgp:
Structure of EGFR in complex with hydrazone, a potent dual inhibitor

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