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PW5 : Summary
Code ![](/pdbe/static/images/help.png)
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PW5
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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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4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
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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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C11 H13 Br N2 O3
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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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301.137 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 |
Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AYWBCWUDJKSIMU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (17 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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2020-04-29
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Last modified at ![](/pdbe/static/images/help.png)
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2020-12-25
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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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