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5XV : Summary
Code
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5XV
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One-letter code
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X
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Molecule name
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~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide
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Systematic names
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Formula
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C16 H15 F3 N6 O2
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Formal charge
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0
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Molecular weight
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380.325 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C[C@@H](C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N |
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IUPAC InChI | InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1 |
IUPAC InChI key | ADLJEZREHNJMCU-QMMMGPOBSA-N |
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wwPDB Information |
Atom count
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42 (27 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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2015-12-28
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Last modified at
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2016-01-29
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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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