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I3N : Summary
Code ![](/pdbe/static/images/help.png)
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I3N
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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-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC 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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C19 H19 N 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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309.359 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)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3 |
SMILES
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CACTVS |
3.341 |
COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZEKCBTQHDTUHRJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (23 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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1999-11-08
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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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