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PU4 : Summary
Code
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PU4
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One-letter code
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X
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Molecule name
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9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
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Systematic names
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Formula
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C17 H21 N5 O
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Formal charge
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0
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Molecular weight
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311.382 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N |
SMILES
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CACTVS |
3.341 |
CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC |
Canonical SMILES
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CACTVS |
3.341 |
CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC |
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IUPAC InChI | InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20) |
IUPAC InChI key | NVYATAJRTRFKSW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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44 (23 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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2004-03-02
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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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