data_LG0
# 
_chem_comp.id                                    LG0 
_chem_comp.name                                  1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        510.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LG0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CS7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LG0 C13  C13  C 0 1 Y N N 6.492  44.295 62.900 2.274  0.667  -0.088 C13  LG0 1  
LG0 C18  C18  C 0 1 Y N N 7.178  39.426 59.571 -3.421 -0.562 -1.342 C18  LG0 2  
LG0 C17  C17  C 0 1 N N N 8.369  38.947 57.415 -5.236 -1.622 0.017  C17  LG0 3  
LG0 C16  C16  C 0 1 Y N N 7.834  39.965 58.392 -3.871 -0.996 -0.108 C16  LG0 4  
LG0 C15  C15  C 0 1 N N N 13.002 44.088 66.619 6.187  -5.449 0.675  C15  LG0 5  
LG0 C19  C19  C 0 1 N N N 4.211  43.935 61.920 1.067  2.891  -0.006 C19  LG0 6  
LG0 C20  C20  C 0 1 N N N 4.790  42.574 61.553 -0.009 2.151  -0.803 C20  LG0 7  
LG0 C21  C21  C 0 1 N N N 9.764  39.012 56.802 -5.303 -3.140 0.196  C21  LG0 8  
LG0 C22  C22  C 0 1 Y N N 6.615  40.354 60.507 -2.171 0.012  -1.460 C22  LG0 9  
LG0 C23  C23  C 0 1 N N N 7.508  38.097 56.517 -6.345 -0.957 -0.802 C23  LG0 10 
LG0 C11  C11  C 0 1 N N N 3.468  45.887 64.467 4.225  3.771  0.238  C11  LG0 11 
LG0 C12  C12  C 0 1 Y N N 5.118  44.531 62.953 2.317  2.058  0.010  C12  LG0 12 
LG0 C27  C27  C 0 1 N N N 6.672  39.555 54.715 -7.606 1.115  -1.004 C27  LG0 13 
LG0 C1   C1   C 0 1 Y N N 11.082 44.915 65.308 4.775  -3.744 -0.193 C1   LG0 14 
LG0 C2   C2   C 0 1 Y N N 10.674 45.954 64.348 5.353  -2.878 0.724  C2   LG0 15 
LG0 C3   C3   C 0 1 Y N N 9.293  46.016 63.893 4.949  -1.560 0.779  C3   LG0 16 
LG0 C4   C4   C 0 1 Y N N 8.347  45.020 64.412 3.964  -1.099 -0.085 C4   LG0 17 
LG0 C5   C5   C 0 1 Y N N 8.730  44.019 65.422 3.385  -1.966 -1.003 C5   LG0 18 
LG0 C6   C6   C 0 1 Y N N 10.111 43.959 65.876 3.794  -3.284 -1.060 C6   LG0 19 
LG0 N1   N1   N 0 1 Y N N 7.035  44.982 63.955 3.553  0.239  -0.030 N1   LG0 20 
LG0 N6   N6   N 0 1 Y N N 6.017  45.614 64.626 4.338  1.258  0.084  N6   LG0 21 
LG0 N5   N5   N 0 1 N N N 6.235  42.643 61.202 -0.100 0.740  -0.453 N5   LG0 22 
LG0 C7   C7   C 0 1 Y N N 6.734  41.789 60.237 -1.367 0.159  -0.337 C7   LG0 23 
LG0 C44  C44  C 0 1 Y N N 7.394  42.336 59.043 -1.824 -0.273 0.902  C44  LG0 24 
LG0 C14  C14  C 0 1 Y N N 7.972  41.391 58.100 -3.071 -0.856 1.011  C14  LG0 25 
LG0 C8   C8   C 0 1 N N N 7.084  43.452 61.943 0.990  -0.032 -0.235 C8   LG0 26 
LG0 C10  C10  C 0 1 Y N N 4.843  45.366 64.048 3.653  2.382  0.114  C10  LG0 27 
LG0 O3   O3   O 0 1 N N N 8.304  43.446 61.802 0.911  -1.244 -0.164 O3   LG0 28 
LG0 F1   F1   F 0 1 N N N 3.599  46.926 65.318 5.497  3.805  -0.342 F1   LG0 29 
LG0 F2   F2   F 0 1 N N N 2.814  46.282 63.386 3.388  4.680  -0.418 F2   LG0 30 
LG0 F3   F3   F 0 1 N N N 2.848  44.880 65.079 4.319  4.117  1.590  F3   LG0 31 
LG0 O1   O1   O 0 1 N N N 12.440 44.931 65.623 5.174  -5.043 -0.247 O1   LG0 32 
LG0 C9   C9   C 0 1 N N N 9.496  38.009 57.879 -5.619 -2.216 1.374  C9   LG0 33 
LG0 N2   N2   N 0 1 N N N 6.377  38.880 55.997 -6.827 0.236  -0.094 N2   LG0 34 
LG0 C25  C25  C 0 1 N N N 5.169  38.044 55.736 -7.752 -0.133 0.999  C25  LG0 35 
LG0 C29  C29  C 0 1 N N N 5.026  38.048 54.225 -8.809 0.983  1.093  C29  LG0 36 
LG0 C30  C30  C 0 1 N N N 5.341  39.512 53.982 -8.443 1.982  -0.029 C30  LG0 37 
LG0 H18  H18  H 0 1 N N N 7.117  38.361 59.737 -4.047 -0.677 -2.215 H18  LG0 38 
LG0 H15  H15  H 0 1 N N N 13.147 43.079 66.207 5.835  -5.292 1.695  H15  LG0 39 
LG0 H15A H15A H 0 0 N N N 13.972 44.496 66.940 6.412  -6.505 0.526  H15A LG0 40 
LG0 H15B H15B H 0 0 N N N 12.322 44.037 67.482 7.088  -4.859 0.507  H15B LG0 41 
LG0 H19  H19  H 0 1 N N N 4.165  44.583 61.032 1.275  3.852  -0.477 H19  LG0 42 
LG0 H19A H19A H 0 0 N N N 3.187  43.833 62.309 0.723  3.052  1.016  H19A LG0 43 
LG0 H20  H20  H 0 1 N N N 4.673  41.902 62.416 -0.973 2.624  -0.615 H20  LG0 44 
LG0 H20A H20A H 0 0 N N N 4.248  42.206 60.669 0.221  2.234  -1.865 H20A LG0 45 
LG0 H21  H21  H 0 1 N N N 10.090 38.867 55.761 -6.137 -3.665 -0.269 H21  LG0 46 
LG0 H21A H21A H 0 0 N N N 10.510 39.803 56.637 -4.360 -3.685 0.224  H21A LG0 47 
LG0 H22  H22  H 0 1 N N N 6.112  40.002 61.395 -1.818 0.346  -2.424 H22  LG0 48 
LG0 H23  H23  H 0 1 N N N 8.114  37.735 55.673 -5.953 -0.668 -1.777 H23  LG0 49 
LG0 H23A H23A H 0 0 N N N 7.117  37.248 57.097 -7.168 -1.658 -0.934 H23A LG0 50 
LG0 H27  H27  H 0 1 N N N 7.460  39.031 54.154 -6.940 1.740  -1.599 H27  LG0 51 
LG0 H27A H27A H 0 0 N N N 7.054  40.578 54.848 -8.254 0.523  -1.650 H27A LG0 52 
LG0 H2   H2   H 0 1 N N N 11.397 46.668 63.983 6.120  -3.237 1.395  H2   LG0 53 
LG0 H3   H3   H 0 1 N N N 8.973  46.774 63.193 5.399  -0.886 1.493  H3   LG0 54 
LG0 H5   H5   H 0 1 N N N 7.994  43.337 65.821 2.618  -1.609 -1.674 H5   LG0 55 
LG0 H6   H6   H 0 1 N N N 10.419 43.231 66.612 3.348  -3.957 -1.777 H6   LG0 56 
LG0 H44  H44  H 0 1 N N N 7.448  43.401 58.872 -1.201 -0.160 1.777  H44  LG0 57 
LG0 H14  H14  H 0 1 N N N 8.486  41.732 57.213 -3.425 -1.195 1.973  H14  LG0 58 
LG0 H9   H9   H 0 1 N N N 9.958  37.878 58.868 -4.884 -2.154 2.176  H9   LG0 59 
LG0 H9A  H9A  H 0 1 N N N 9.621  36.922 57.993 -6.661 -2.134 1.683  H9A  LG0 60 
LG0 H25  H25  H 0 1 N N N 5.302  37.022 56.120 -8.234 -1.083 0.772  H25  LG0 61 
LG0 H25A H25A H 0 0 N N N 4.274  38.436 56.241 -7.204 -0.209 1.939  H25A LG0 62 
LG0 H29  H29  H 0 1 N N N 5.720  37.361 53.718 -9.805 0.575  0.927  H29  LG0 63 
LG0 H29A H29A H 0 0 N N N 4.059  37.697 53.836 -8.758 1.471  2.067  H29A LG0 64 
LG0 H30  H30  H 0 1 N N N 4.588  40.200 54.394 -7.846 2.804  0.366  H30  LG0 65 
LG0 H30A H30A H 0 0 N N N 5.358  39.834 52.930 -9.341 2.356  -0.520 H30A LG0 66 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LG0 C8  C13  SING Y N 1  
LG0 C13 C12  DOUB Y N 2  
LG0 C13 N1   SING Y N 3  
LG0 C16 C18  DOUB N N 4  
LG0 C18 C22  SING N N 5  
LG0 C18 H18  SING N N 6  
LG0 C23 C17  SING Y N 7  
LG0 C21 C17  SING N N 8  
LG0 C17 C9   SING N N 9  
LG0 C17 C16  SING N N 10 
LG0 C14 C16  SING N N 11 
LG0 O1  C15  SING N N 12 
LG0 C15 H15  SING N N 13 
LG0 C15 H15A SING N N 14 
LG0 C15 H15B SING N N 15 
LG0 C20 C19  SING N N 16 
LG0 C19 C12  SING N N 17 
LG0 C19 H19  SING N N 18 
LG0 C19 H19A SING N N 19 
LG0 N5  C20  SING N N 20 
LG0 C20 H20  SING N N 21 
LG0 C20 H20A SING N N 22 
LG0 C21 C9   SING N N 23 
LG0 C21 H21  SING N N 24 
LG0 C21 H21A SING N N 25 
LG0 C7  C22  DOUB N N 26 
LG0 C22 H22  SING Y N 27 
LG0 N2  C23  SING N N 28 
LG0 C23 H23  SING N N 29 
LG0 C23 H23A SING N N 30 
LG0 F2  C11  SING N N 31 
LG0 C10 C11  SING Y N 32 
LG0 C11 F3   SING Y N 33 
LG0 C11 F1   SING N N 34 
LG0 C12 C10  SING Y N 35 
LG0 C30 C27  SING Y N 36 
LG0 C27 N2   SING N N 37 
LG0 C27 H27  SING Y N 38 
LG0 C27 H27A SING Y N 39 
LG0 C2  C1   DOUB N N 40 
LG0 C1  O1   SING N N 41 
LG0 C1  C6   SING N N 42 
LG0 C3  C2   SING Y N 43 
LG0 C2  H2   SING N N 44 
LG0 C3  C4   DOUB N N 45 
LG0 C3  H3   SING Y N 46 
LG0 N1  C4   SING N N 47 
LG0 C4  C5   SING Y N 48 
LG0 C5  C6   DOUB N N 49 
LG0 C5  H5   SING Y N 50 
LG0 C6  H6   SING Y N 51 
LG0 N1  N6   SING N N 52 
LG0 C10 N6   DOUB N N 53 
LG0 C7  N5   SING N N 54 
LG0 N5  C8   SING Y N 55 
LG0 C44 C7   SING N N 56 
LG0 C14 C44  DOUB N N 57 
LG0 C44 H44  SING N N 58 
LG0 C14 H14  SING N N 59 
LG0 O3  C8   DOUB N N 60 
LG0 C9  H9   SING N N 61 
LG0 C9  H9A  SING N N 62 
LG0 C25 N2   SING N N 63 
LG0 C29 C25  SING N N 64 
LG0 C25 H25  SING N N 65 
LG0 C25 H25A SING N N 66 
LG0 C30 C29  SING N N 67 
LG0 C29 H29  SING N N 68 
LG0 C29 H29A SING N N 69 
LG0 C30 H30  SING N N 70 
LG0 C30 H30A SING N N 71 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LG0 SMILES           ACDLabs              10.04 FC(F)(F)c6nn(c1ccc(OC)cc1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc56                                                                                                   
LG0 InChI            InChI                1.02b InChI=1/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3 
LG0 InChIKey         InChI                1.02b VNHRSGCBTKUBAX-UHFFFAOYAR                                                                                                                                            
LG0 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F                                                                                                   
LG0 SMILES           CACTVS               3.341 COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F                                                                                                   
LG0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O)c4ccc(cc4)C5(CC5)CN6CCCC6                                                                                                   
LG0 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O)c4ccc(cc4)C5(CC5)CN6CCCC6                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LG0 "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-methoxyphenyl)-6-{4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one 
LG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one            
# 
