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K30 : Summary
Code
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K30
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One-letter code
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X
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Molecule name
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(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
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Systematic names
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Formula
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C25 H28 F3 N3 O2
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Formal charge
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0
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Molecular weight
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459.504 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4 |
SMILES
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CACTVS |
3.341 |
CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)c4cc(ccc4F)F |
Canonical SMILES
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CACTVS |
3.341 |
CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F |
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IUPAC InChI | InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 |
IUPAC InChI key | MYBGWENAVMIGMM-GIFXNVAJSA-N |
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wwPDB Information |
Atom count
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61 (33 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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2008-04-02
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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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