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BioLiP

PDB CCD ID: 4ZJ
Number of entries in BioLiP: 1
Chemical formula: C20 H26 F N7 O
InChI: InChI=1S/C20H26FN7O/c1-12(2)28-13(3)24-15-10-23-19(9-16(15)28)25-18-5-7-22-20(26-18)27-8-6-17(29-4)14(21)11-27/h5,7,9-10,12,14,17H,6,8,11H2,1-4H3,(H,22,23,25,26)/t14-,17+/m1/s1
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)F)OC
CACTVS 3.385CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
CACTVS 3.385CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC
Name:N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL3736183
ZINC: ZINC000222737968
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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