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BioLiP

PDB CCD ID: 8AM
Number of entries in BioLiP: 1
Chemical formula: C20 H28 F N9 O2
InChI: InChI=1S/C20H28FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h8,10-13H,6-7,9H2,1-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1
InChIKey: MJLFLAORJNTNDV-CHWSQXEVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C
CACTVS 3.385CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
ACDLabs 12.01C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C(C)C)F
Name:N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
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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