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APS : Summary
Code ![](/pdbe/static/images/help.png)
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APS
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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9-HYDROXYPROPYLADENINE, S-ISOMER
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C8 H11 N5 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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193.206 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n1c(c2ncn(c2nc1)CC(O)C)N |
SMILES
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CACTVS |
3.341 |
C[CH](O)Cn1cnc2c(N)ncnc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(Cn1cnc2c1ncnc2N)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](O)Cn1cnc2c(N)ncnc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](Cn1cnc2c1ncnc2N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MJZYTEBKXLVLMY-YFKPBYRVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (14 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2000-05-24
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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