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BioLiP

PDB CCD ID: F97
Number of entries in BioLiP: 3
Chemical formula: C21 H26 F2 N8
InChI: InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKey: JKPAJCPZQIJPPS-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5
ACDLabs 12.01c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12
Name:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
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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