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13L : Summary
Code 
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13L
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One-letter code
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X
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Molecule name
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3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
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Systematic names
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Formula
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C29 H33 N7 O2
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Formal charge
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0
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Molecular weight
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511.618 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 |
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SMILES
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CACTVS |
3.370 |
CCC(=O)N1CCC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
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SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
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Canonical SMILES
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CACTVS |
3.370 |
CCC(=O)N1CCC[C@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
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IUPAC InChI | InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1 |
IUPAC InChI key | OQUNLLPGZMGVNR-HSZRJFAPSA-N |
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wwPDB Information |
Atom count
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71 (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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2012-10-03
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Last modified at
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2012-11-09
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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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Protein Data Bank 
