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5FW : Summary
Code
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5FW
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One-letter code
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X
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Molecule name
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ISOPRENALINE
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Systematic names
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Formula
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C11 H17 N O3
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Formal charge
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0
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Molecular weight
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211.258 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CC(C)NC[CH](O)c1ccc(O)c(O)c1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC(C)NCC(c1ccc(c(c1)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)NC[C@H](O)c1ccc(O)c(O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O |
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IUPAC InChI | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 |
IUPAC InChI key | JWZZKOKVBUJMES-NSHDSACASA-N |
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wwPDB Information |
Atom count
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32 (15 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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2010-11-30
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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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