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BioLiP

PDB CCD ID: QCR
Number of entries in BioLiP: 2
Chemical formula: C20 H25 F N8 O
InChI: InChI=1S/C20H25FN8O/c1-11(2)18-12-8-17(24-9-13(12)19(22-3)28-27-18)25-16-4-6-23-20(26-16)29-7-5-15(30)14(21)10-29/h4,6,8-9,11,14-15,30H,5,7,10H2,1-3H3,(H,22,28)(H,23,24,25,26)/t14-,15+/m0/s1
InChIKey: NWYLBGFZOQANJV-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CC[C@H]([C@H](C4)F)O
OpenEye OEToolkits 2.0.7CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CCC(C(C4)F)O
CACTVS 3.385CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[CH](O)[CH](F)C4)ncc12
ACDLabs 12.01CC(C)c1nnc(NC)c2cnc(cc12)Nc1nc(ncc1)N1CCC(O)C(F)C1
CACTVS 3.385CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[C@@H](O)[C@@H](F)C4)ncc12
Name:(3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol
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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