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RC8 : Summary
Code
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RC8
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One-letter code
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X
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Molecule name
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(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
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Systematic names
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Formula
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C24 H29 N7 O
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Formal charge
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0
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Molecular weight
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431.533 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4 |
SMILES
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CACTVS |
3.341 |
CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4 |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4 |
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IUPAC InChI | InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1 |
IUPAC InChI key | HOCBJBNQIQQQGT-LJQANCHMSA-N |
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wwPDB Information |
Atom count
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61 (32 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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2008-06-10
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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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