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LBC : Summary
Code ![](/pdbe/static/images/help.png)
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LBC
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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-(3-iodophenyl)-N-(4-methylpyridin-3-yl)acetamide
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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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C14 H13 I N2 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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352.17 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 |
O=C(Nc1cnccc1C)Cc1cccc(I)c1 |
SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)Cc2cccc(I)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)Cc2cccc(c2)I |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)Cc2cccc(I)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)Cc2cccc(c2)I |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H13IN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MUVSGYUDBWMCJG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (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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2023-08-15
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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