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BioLiP

PDB CCD ID: PDY
Number of entries in BioLiP: 25
Chemical formula: C20 H26 N6 O
InChI: InChI=1S/C20H26N6O/c1-3-27-17-8-6-15(7-9-17)24-20-14(2)19(23-16-5-4-11-21-13-16)25-18-10-12-22-26(18)20/h6-10,12,16,21,24H,3-5,11,13H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKey: WJOUGMPFYANZMI-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)N[C@H]4CCCNC4)C
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)NC4CCCNC4)C
CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[C@H]4CCCNC4)c2C)cc1
ACDLabs 10.04n3c(NC1CCCNC1)c(c(Nc2ccc(OCC)cc2)n4nccc34)C
CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[CH]4CCCNC4)c2C)cc1
Name:N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;
{5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]pyrimidin-7-yl)}(4-ethoxyphenyl)amine
ChEMBL: CHEMBL1235213
ZINC: ZINC000058633578
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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