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L3G : Summary
Code
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L3G
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One-letter code
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X
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Molecule name
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N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
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Systematic names
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Formula
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C32 H36 N8 O3
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Formal charge
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0
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Molecular weight
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580.68 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCN(C6CCOCC6)CC7 |
SMILES
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CACTVS |
3.341 |
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N |
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IUPAC InChI | InChI=1S/C32H36N8O3/c1-38-25-6-4-3-5-20(25)17-26(38)32(41)36-24-8-7-21(18-27(24)42-2)29-28-30(33)34-19-35-31(28)40(37-29)23-9-13-39(14-10-23)22-11-15-43-16-12-22/h3-8,17-19,22-23H,9-16H2,1-2H3,(H,36,41)(H2,33,34,35) |
IUPAC InChI key | CMFPSTWYLODPNE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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79 (43 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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2005-09-07
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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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