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 2011-06-04 _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 N N 1 LG0 C13 C12 DOUB Y N 2 LG0 C13 N1 SING Y N 3 LG0 C16 C18 DOUB Y N 4 LG0 C18 C22 SING Y N 5 LG0 C18 H18 SING N N 6 LG0 C23 C17 SING N 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 Y 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 Y N 26 LG0 C22 H22 SING N 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 N N 32 LG0 C11 F3 SING N N 33 LG0 C11 F1 SING N N 34 LG0 C12 C10 SING Y N 35 LG0 C30 C27 SING N N 36 LG0 C27 N2 SING N N 37 LG0 C27 H27 SING N N 38 LG0 C27 H27A SING N N 39 LG0 C2 C1 DOUB Y N 40 LG0 C1 O1 SING N N 41 LG0 C1 C6 SING Y N 42 LG0 C3 C2 SING Y N 43 LG0 C2 H2 SING N N 44 LG0 C3 C4 DOUB Y N 45 LG0 C3 H3 SING N N 46 LG0 N1 C4 SING Y N 47 LG0 C4 C5 SING Y N 48 LG0 C5 C6 DOUB Y N 49 LG0 C5 H5 SING N N 50 LG0 C6 H6 SING N N 51 LG0 N1 N6 SING Y N 52 LG0 C10 N6 DOUB Y N 53 LG0 C7 N5 SING N N 54 LG0 N5 C8 SING N N 55 LG0 C44 C7 SING Y N 56 LG0 C14 C44 DOUB Y 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 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" LG0 InChI InChI 1.03 "InChI=1S/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 1.03 VNHRSGCBTKUBAX-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LG0 "Create component" 2008-04-21 RCSB LG0 "Modify aromatic_flag" 2011-06-04 RCSB LG0 "Modify descriptor" 2011-06-04 RCSB #