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9GT : Summary
Code
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9GT
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One-letter code
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X
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Molecule name
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3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
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Systematic names
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Formula
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C14 H12 I N O4
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Formal charge
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0
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Molecular weight
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385.154 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
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IUPAC InChI | InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19) |
IUPAC InChI key | AITKRWKTZZLHEV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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32 (20 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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2017-05-18
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Last modified at
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2018-05-04
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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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