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80G : Summary
Code
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80G
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One-letter code
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X
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Molecule name
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1-(4-thiophen-2-ylphenyl)methanamine
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Systematic names
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Formula
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C11 H11 N S
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Formal charge
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0
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Molecular weight
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189.277 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
s2c(c1ccc(cc1)CN)ccc2 |
SMILES
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CACTVS |
3.341 |
NCc1ccc(cc1)c2sccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(sc1)c2ccc(cc2)CN |
Canonical SMILES
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CACTVS |
3.341 |
NCc1ccc(cc1)c2sccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(sc1)c2ccc(cc2)CN |
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IUPAC InChI | InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2 |
IUPAC InChI key | YKNLMMDEWQZCLJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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24 (13 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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2009-01-20
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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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