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BioLiP

PDB CCD ID: WNH
Number of entries in BioLiP: 2
Chemical formula: C17 H21 F3 N6 O
InChI: InChI=1S/C17H21F3N6O/c18-17(19,20)15-7-14(23-16(24-15)25-6-3-13(25)10-27)11-8-22-26(9-11)12-1-4-21-5-2-12/h7-9,12-13,21,27H,1-6,10H2/t13-/m1/s1
InChIKey: KXGFTHNEKPQMOG-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
ACDLabs 12.01FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1cn(nc1)C1CCNCC1
OpenEye OEToolkits 2.0.7c1c(nc(nc1C(F)(F)F)N2CCC2CO)c3cnn(c3)C4CCNCC4
OpenEye OEToolkits 2.0.7c1c(nc(nc1C(F)(F)F)N2CC[C@@H]2CO)c3cnn(c3)C4CCNCC4
CACTVS 3.385OC[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)C4CCNCC4
Name:{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
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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