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3IB : Summary
Code ![](/pdbe/static/images/help.png)
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3IB
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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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3-INDOLEBUTYRIC 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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C12 H13 N O2
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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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203.237 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 |
10.04 |
O=C(O)CCCc2c1ccccc1nc2 |
SMILES
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CACTVS |
3.341 |
OC(=O)CCCc1c[nH]c2ccccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CCCc1c[nH]c2ccccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JTEDVYBZBROSJT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (15 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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