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BioLiP

PDB CCD ID: 77V
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N6 O
InChI: InChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5
CACTVS 3.385Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12
ACDLabs 12.01c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5
Name:N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4062803
ZINC: ZINC000116903664
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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