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Q4J : Summary
Code
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Q4J
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One-letter code
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X
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Molecule name
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Pralsetinib
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Synonyms
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BLU-667
trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
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Systematic names
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Formula
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C27 H32 F N9 O2
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Formal charge
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0
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Molecular weight
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533.6 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C |
SMILES
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CACTVS |
3.385 |
CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H](C)c4ccc(nc4)n5cc(cn5)F)OC)C |
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IUPAC InChI | InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1 |
IUPAC InChI key | GBLBJPZSROAGMF-BATDWUPUSA-N |
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wwPDB Information |
Atom count
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71 (39 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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2019-09-20
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Last modified at
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2021-03-13
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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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