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VQQ : Summary
Code ![](/pdbe/static/images/help.png)
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VQQ
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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-(5-chloro-2-methoxyphenyl)ethan-1-amine
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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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C9 H12 Cl N 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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185.651 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 |
12.01 |
COc1ccc(Cl)cc1CCN |
SMILES
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CACTVS |
3.385 |
COc1ccc(Cl)cc1CCN |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1CCN)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(Cl)cc1CCN |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1CCN)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H12ClNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4-5,11H2,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YDRHMPXHIWRLIE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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24 (12 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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2022-09-02
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Last modified at ![](/pdbe/static/images/help.png)
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2022-10-28
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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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