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BioLiP Library

PDB CCD ID: V1Y
Number of entries in BioLiP: 1
Chemical formula: C23 H16 Cl F N6 O S
InChI: InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKey: KVCQTKNUUQOELD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C
CACTVS 3.385Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl
Name:4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide;
Belvarafenib
ChEMBL: CHEMBL3977543
DrugBank: DB17568
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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