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FT4 : Summary
Code
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FT4
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One-letter code
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X
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Molecule name
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[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
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Synonyms
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CAY10471
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Systematic names
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Formula
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C21 H21 F N2 O4 S
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Formal charge
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0
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Molecular weight
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416.466 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CN(C2CCc1n(c3c(c1C2)cccc3)CC(O)=O)S(c4ccc(F)cc4)(=O)=O |
SMILES
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CACTVS |
3.385 |
CN([CH]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F |
Canonical SMILES
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CACTVS |
3.385 |
CN([C@@H]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F |
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IUPAC InChI | InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 |
IUPAC InChI key | CANCTKXGRVNXFP-OAHLLOKOSA-N |
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wwPDB Information |
Atom count
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50 (29 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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2018-04-16
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Last modified at
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2020-06-17
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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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