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7HF : Summary
Code
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7HF
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One-letter code
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X
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Molecule name
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1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea
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Systematic names
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Formula
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C26 H31 F2 N5 O3
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Formal charge
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0
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Molecular weight
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499.553 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCOc1nn(c2ccccc2)c(NC(=O)N[CH]3CN(CCOC)C[CH]3c4ccc(F)c(F)c4)c1C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1c(c(n(n1)c2ccccc2)NC(=O)NC3CN(CC3c4ccc(c(c4)F)F)CCOC)C |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1c(c(n(n1)c2ccccc2)NC(=O)N[C@@H]3CN(C[C@H]3c4ccc(c(c4)F)F)CCOC)C |
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IUPAC InChI | InChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1 |
IUPAC InChI key | SQGLEZDWHPDRDX-NZQKXSOJSA-N |
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wwPDB Information |
Atom count
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67 (36 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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2016-10-31
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Last modified at
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2017-02-17
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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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