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AW7 : Summary
Code ![](/pdbe/static/images/help.png)
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AW7
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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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2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
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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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C13 H10 N4 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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238.245 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3 |
Canonical SMILES
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CACTVS |
3.385 |
[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DUEUESIXAVJTRZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (18 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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2017-07-28
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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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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