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- ChemComp-3Z3: 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z3
NameName: 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C33H27FN6O2 / Number of atoms: 69 / Formula weight: 558.605 / Formal charge: 0
Others

4x7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7K
History
Create componentDec 11, 2014
Initial releaseJan 28, 2015
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 12.01Fc2c1c(nc(nc1)NC)ccc2c3c(ccc(c3N)C(=O)C=5C(=O)N(c4ccccc4)N(C=5c6ccccc6)C)C
CACTVS 3.385CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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InChI

InChI 1.03InChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)

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InChIKey

InChI 1.03HBWCGZWIVPNFPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.9.24-[2-azanyl-3-[5-fluoranyl-2-(methylamino)quinazolin-6-yl]-4-methyl-phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one

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PDB entries

Showing all 1 items

PDB-4x7k:
Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

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