SEQ2FUN

BioLiP

PDB CCD ID: 4DT
Number of entries in BioLiP: 1
Chemical formula: C23 H25 F N8 O
InChI: InChI=1S/C23H25FN8O/c1-2-31(20-6-3-5-19-17(20)13-26-30-19)22-18(24)14-25-23(29-22)28-16-8-7-15-12-27-32(9-4-10-33)21(15)11-16/h3,5-6,8,11-14,27,33H,2,4,7,9-10H2,1H3,(H,26,30)(H,25,28,29)
InChIKey: WTARZSVAAGFJEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc3cnc(NC1=CCC=2C(=C1)N(NC=2)CCCO)nc3N(c5c4cnnc4ccc5)CC
CACTVS 3.385CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F
OpenEye OEToolkits 1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F
Name:3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol
ZINC: ZINC000263621190
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).