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- ChemComp-Q4J: Pralsetinib -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4J
NameName: Pralsetinib
Synonyms: 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
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C27H32FN9O2 / Number of atoms: 71 / Formula weight: 533.6 / Formal charge: 0
Others

6udh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UDH
History
Create componentSep 20, 2019
Modify nameAug 20, 2020
Modify synonymsAug 20, 2020
Initial releaseNov 11, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChemicalBook / HMDB / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C
CACTVS 3.385CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C

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SMILES CANONICAL

CACTVS 3.385CO[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
OpenEye OEToolkits 2.0.7Cc1cc(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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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03GBLBJPZSROAGMF-BATDWUPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-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
OpenEye OEToolkits 2.0.7~{N}-[(1~{S})-1-[6-(4-fluoranylpyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

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PDB entries

Showing all 2 items

PDB-7du9:
Crystal structure of human Proto-oncogene tyrosine-protein kinase receptor Ret in complex with Pralsetinib

PDB-7ju5:
Structure of RET protein tyrosine kinase in complex with pralsetinib

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