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L1G : Summary
Code
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L1G
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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-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-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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C33 H39 N9 O2
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Formal charge
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0
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Molecular weight
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593.722 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)C7CCC(N6CCN(CC6)C)CC7 |
SMILES
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CACTVS |
3.341 |
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(C)CC6)c7ncnc(N)c47 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N |
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IUPAC InChI | InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24- |
IUPAC InChI key | STVKLDUINKMZFE-RQNOJGIXSA-N |
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wwPDB Information |
Atom count
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83 (44 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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2005-09-03
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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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