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BioLiP

PDB CCD ID: 4ZQ
Number of entries in BioLiP: 2
Chemical formula: C21 H25 F4 N7 O2
InChI: InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13-,16+/m1/s1
InChIKey: BOPSHQJEVUOWPS-IATRGZMQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CCC(C(C4)F)OC)C)(F)F
OpenEye OEToolkits 1.9.2CC(c1nc2cnc(cc2n1C(C)C(F)(F)F)Nc3ccnc(n3)N4CCC(C(C4)F)OC)O
OpenEye OEToolkits 1.9.2C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F)F)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC)O
CACTVS 3.385CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH](C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2
CACTVS 3.385CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2
Name:(1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
ZINC: ZINC000222727828
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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