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BioLiP

PDB CCD ID: 7GI
Number of entries in BioLiP: 2
Chemical formula: C18 H18 F N5 O2
InChI: InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)F)C
CACTVS 3.385C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
CACTVS 3.385C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23
OpenEye OEToolkits 2.0.7C[C@H]1CNC(=O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)C
Name:Repotrectinib;
TPX-0005
ChEMBL: CHEMBL4298138
DrugBank: DB16826
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).
  • 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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