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BioLiP Library

PDB CCD ID: 9JI
Number of entries in BioLiP: 5
Chemical formula: C26 H27 F N10
InChI: InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(N)c6ccc(F)cc6)c3c2
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(N)c6ccc(F)cc6)c3c2
Name:Avapritinib;
(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
ChEMBL: CHEMBL4204794
DrugBank: DB15233
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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