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BioLiP

PDB CCD ID: BK4
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O
InChI: InChI=1S/C19H19N5O/c1-11(2)24-19-16(18(20)21-10-22-19)17(23-24)14-5-4-13-9-15(25-3)7-6-12(13)8-14/h4-11H,1-3H3,(H2,20,21,22)
InChIKey: YTSDNPLOCDVGNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.7.2CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)C(C)C)N
Name:3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-87
ChEMBL: CHEMBL1785020
ZINC: ZINC000071294976
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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