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BioLiP

PDB CCD ID: HJF
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O3
InChI: InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1
InChIKey: PETJVBHONPBYQW-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
CACTVS 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4
OpenEye OEToolkits 2.0.7CC1(C[C@H](CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C
OpenEye OEToolkits 2.0.7CC1(CC(CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C
Name:5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
ChEMBL: CHEMBL4792464
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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