SEQ2FUN

BioLiP

PDB CCD ID: UW9
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N6 O
InChI: InChI=1S/C24H30N6O/c1-6-31-19-10-9-16-11-18(8-7-17(16)12-19)22-21-23(25)26-14-27-24(21)30(28-22)13-20(15(2)3)29(4)5/h7-12,14-15,20H,6,13H2,1-5H3,(H2,25,26,27)/t20-/m1/s1
InChIKey: UPGKXNICLSVZDA-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC(C(C)C)N(C)C)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(C[CH](C(C)C)N(C)C)c4ncnc(N)c34
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC(N(C)C)C(C)C)N
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C[C@H](C(C)C)N(C)C)N
Name:1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL2078801
ZINC: ZINC000084689110
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).