SEQ2FUN

BioLiP

PDB CCD ID: UW2
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O2
InChI: InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
InChIKey: NJEBVFDXJAFAGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(Cn1c2c(c(n1)c3ccc4c(c3)ccc(n4)OC5CC5)c(ncn2)N)O
ACDLabs 12.01n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N
CACTVS 3.385CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15
Name:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
ChEMBL: CHEMBL4536241
ZINC: ZINC000098209515
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).