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IMN : Summary
Code
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IMN
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One-letter code
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X
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Molecule name
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INDOMETHACIN
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Systematic names
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Formula
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C19 H16 Cl N O4
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Formal charge
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0
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Molecular weight
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357.788 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O |
SMILES
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CACTVS |
3.341 |
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O |
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IUPAC InChI | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) |
IUPAC InChI key | CGIGDMFJXJATDK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (25 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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