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01V : Summary
Code ![](/pdbe/static/images/help.png)
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01V
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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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1-(2,5-dichlorophenyl)methanamine
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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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C7 H7 Cl2 N
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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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176.043 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 |
Clc1ccc(Cl)cc1CN |
SMILES
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CACTVS |
3.370 |
NCc1cc(Cl)ccc1Cl |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(c(cc1Cl)CN)Cl |
Canonical SMILES
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CACTVS |
3.370 |
NCc1cc(Cl)ccc1Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(c(cc1Cl)CN)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AKGJLIXNRPNPCH-UHFFFAOYSA-N |
Is part of ![](/pdbe/static/images/help.png) |
176
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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17 (10 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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2011-02-24
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Last modified at ![](/pdbe/static/images/help.png)
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2012-01-13
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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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