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ZZN : Summary
Code
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ZZN
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One-letter code
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X
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Molecule name
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2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
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Systematic names
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Formula
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C28 H22 F N7 O2
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Formal charge
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0
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Molecular weight
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507.518 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)cc(O)c6 |
SMILES
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CACTVS |
3.352 |
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N |
Canonical SMILES
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CACTVS |
3.352 |
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N |
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IUPAC InChI | InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32) |
IUPAC InChI key | AUNMZFMPIXHYCD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (38 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-11-09
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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