data_4QC # _chem_comp.id 4QC _chem_comp.name "3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-22 _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 533.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G00 _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 4QC C1 C1 C 0 1 Y N N 17.942 8.090 52.861 5.173 -2.992 -0.144 C1 4QC 1 4QC C2 C2 C 0 1 N N N 17.335 7.323 51.774 6.394 -3.482 -0.818 C2 4QC 2 4QC C3 C3 C 0 1 Y N N 17.789 9.860 54.594 3.235 -3.415 1.215 C3 4QC 3 4QC C7 C7 C 0 1 Y N N 23.633 8.604 54.041 3.468 2.361 0.255 C7 4QC 4 4QC C8 C8 C 0 1 Y N N 23.375 7.690 55.082 2.137 2.024 0.126 C8 4QC 5 4QC C9 C9 C 0 1 Y N N 21.998 7.671 55.332 2.049 0.635 0.155 C9 4QC 6 4QC C10 C10 C 0 1 N N N 25.034 8.976 53.574 4.023 3.762 0.267 C10 4QC 7 4QC C11 C11 C 0 1 N N N 21.710 2.774 62.715 -6.393 0.622 -1.110 C11 4QC 8 4QC C12 C12 C 0 1 N N N 23.698 6.419 57.188 -0.147 2.107 -0.807 C12 4QC 9 4QC C13 C13 C 0 1 N N N 21.430 6.899 56.385 0.748 -0.036 0.019 C13 4QC 10 4QC C14 C14 C 0 1 Y N N 21.630 5.212 58.003 -1.593 0.208 -0.228 C14 4QC 11 4QC C15 C15 C 0 1 Y N N 20.893 5.666 59.216 -2.352 0.001 -1.373 C15 4QC 12 4QC C16 C16 C 0 1 Y N N 20.308 4.661 60.101 -3.622 -0.527 -1.274 C16 4QC 13 4QC C19 C19 C 0 1 Y N N 21.690 3.772 57.653 -2.114 -0.111 1.021 C19 4QC 14 4QC C20 C20 C 0 1 N N N 23.022 1.541 64.582 -5.764 2.876 -0.827 C20 4QC 15 4QC C21 C21 C 0 1 Y N N 18.744 1.364 60.419 -5.719 -2.632 0.720 C21 4QC 16 4QC C22 C22 C 0 1 Y N N 18.115 0.467 61.398 -6.994 -3.151 0.819 C22 4QC 17 4QC C24 C24 C 0 1 N N N 24.280 6.715 55.814 0.911 2.886 -0.024 C24 4QC 18 4QC C27 C27 C 0 1 Y N N 19.900 2.188 60.822 -5.516 -1.406 0.087 C27 4QC 19 4QC F F F 0 1 N N N 25.504 7.925 52.982 5.421 3.710 0.301 F 4QC 20 4QC F1 F1 F 0 1 N N N 25.818 9.332 54.580 3.609 4.438 -0.886 F1 4QC 21 4QC F2 F2 F 0 1 N N N 24.940 9.973 52.720 3.555 4.439 1.398 F2 4QC 22 4QC O1 O1 O 0 1 N N N 20.219 6.892 56.643 0.624 -1.232 0.205 O1 4QC 23 4QC N2 N2 N 0 1 Y N N 21.413 8.522 54.417 3.303 0.153 0.310 N2 4QC 24 4QC N3 N3 N 0 1 Y N N 22.425 9.085 53.656 4.173 1.255 0.366 N3 4QC 25 4QC N4 N4 N 0 1 N N N 22.251 6.133 57.153 -0.305 0.739 -0.331 N4 4QC 26 4QC C C C 0 1 Y N N 17.129 9.061 53.580 4.375 -3.875 0.587 C 4QC 27 4QC C4 C4 C 0 1 Y N N 19.221 9.668 54.867 2.879 -2.083 1.124 C4 4QC 28 4QC C5 C5 C 0 1 Y N N 20.042 8.685 54.144 3.667 -1.196 0.399 C5 4QC 29 4QC C6 C6 C 0 1 Y N N 19.381 7.876 53.119 4.811 -1.649 -0.240 C6 4QC 30 4QC C17 C17 C 0 1 Y N N 20.442 3.203 59.806 -4.148 -0.843 -0.023 C17 4QC 31 4QC C18 C18 C 0 1 Y N N 21.101 2.773 58.543 -3.385 -0.635 1.125 C18 4QC 32 4QC C25 C25 C 0 1 Y N N 20.401 2.029 62.227 -6.604 -0.707 -0.431 C25 4QC 33 4QC N7 N7 N 0 1 N N N 22.277 2.736 64.110 -6.115 1.650 -0.098 N7 4QC 34 4QC C23 C23 C 0 1 N N N 23.133 3.891 64.455 -7.384 1.918 0.592 C23 4QC 35 4QC O2 O2 O 0 1 N N N 15.927 7.236 51.386 7.088 -2.712 -1.454 O2 4QC 36 4QC N1 N1 N 0 1 N N N 18.183 6.663 51.085 6.739 -4.782 -0.727 N1 4QC 37 4QC C28 C28 C 0 1 Y N N 18.579 0.326 62.798 -8.070 -2.455 0.297 C28 4QC 38 4QC C29 C29 C 0 1 Y N N 19.738 1.135 63.189 -7.875 -1.236 -0.326 C29 4QC 39 4QC H3 H3 H 0 1 N N N 17.228 10.597 55.149 2.619 -4.099 1.780 H3 4QC 40 4QC H111 1H11 H 0 0 N N N 21.377 3.821 62.662 -7.291 0.893 -1.665 H111 4QC 41 4QC H112 2H11 H 0 0 N N N 22.510 2.361 62.084 -5.550 0.550 -1.796 H112 4QC 42 4QC H121 1H12 H 0 0 N N N 23.843 7.316 57.808 0.140 2.084 -1.858 H121 4QC 43 4QC H122 2H12 H 0 0 N N N 24.214 5.539 57.599 -1.102 2.624 -0.716 H122 4QC 44 4QC H15 H15 H 0 1 N N N 20.793 6.718 59.437 -1.946 0.250 -2.343 H15 4QC 45 4QC H16 H16 H 0 1 N N N 19.770 4.978 60.982 -4.211 -0.688 -2.165 H16 4QC 46 4QC H19 H19 H 0 1 N N N 22.171 3.460 56.737 -1.522 0.051 1.910 H19 4QC 47 4QC H201 1H20 H 0 0 N N N 22.429 1.018 65.346 -5.547 3.673 -0.116 H201 4QC 48 4QC H202 2H20 H 0 0 N N N 23.983 1.856 65.015 -4.885 2.692 -1.445 H202 4QC 49 4QC H203 3H20 H 0 0 N N N 23.206 0.865 63.734 -6.599 3.173 -1.462 H203 4QC 50 4QC H21 H21 H 0 1 N N N 18.363 1.420 59.410 -4.880 -3.176 1.127 H21 4QC 51 4QC H22 H22 H 0 1 N N N 17.268 -0.122 61.080 -7.152 -4.103 1.305 H22 4QC 52 4QC H241 1H24 H 0 0 N N N 25.281 7.157 55.927 1.169 3.797 -0.564 H241 4QC 53 4QC H242 2H24 H 0 0 N N N 24.355 5.781 55.238 0.522 3.142 0.962 H242 4QC 54 4QC H H H 0 1 N N N 16.077 9.181 53.367 4.650 -4.916 0.661 H 4QC 55 4QC H4 H4 H 0 1 N N N 19.689 10.273 55.629 1.986 -1.729 1.617 H4 4QC 56 4QC H6 H6 H 0 1 N N N 19.935 7.136 52.561 5.424 -0.962 -0.804 H6 4QC 57 4QC H18 H18 H 0 1 N N N 21.144 1.725 58.284 -3.789 -0.883 2.095 H18 4QC 58 4QC H231 1H23 H 0 0 N N N 22.613 4.824 64.193 -7.730 1.008 1.082 H231 4QC 59 4QC H232 2H23 H 0 0 N N N 24.078 3.827 63.895 -7.234 2.698 1.338 H232 4QC 60 4QC H233 3H23 H 0 0 N N N 23.346 3.881 65.534 -8.129 2.246 -0.132 H233 4QC 61 4QC HN11 1HN1 H 0 0 N N N 19.171 6.644 51.238 6.186 -5.396 -0.220 HN11 4QC 62 4QC HN12 2HN1 H 0 0 N N N 17.695 6.168 50.366 7.541 -5.103 -1.170 HN12 4QC 63 4QC H28 H28 H 0 1 N N N 18.089 -0.338 63.495 -9.066 -2.865 0.377 H28 4QC 64 4QC H29 H29 H 0 1 N N N 20.111 1.073 64.201 -8.718 -0.697 -0.731 H29 4QC 65 # 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 4QC C1 C2 SING N N 1 4QC C1 C SING Y N 2 4QC C1 C6 DOUB Y N 3 4QC C2 O2 DOUB N N 4 4QC C2 N1 SING N N 5 4QC C3 C DOUB Y N 6 4QC C3 C4 SING Y N 7 4QC C3 H3 SING N N 8 4QC C7 C8 SING Y N 9 4QC C7 C10 SING N N 10 4QC C7 N3 DOUB Y N 11 4QC C8 C9 DOUB Y N 12 4QC C8 C24 SING N N 13 4QC C9 C13 SING N N 14 4QC C9 N2 SING Y N 15 4QC C10 F SING N N 16 4QC C10 F1 SING N N 17 4QC C10 F2 SING N N 18 4QC C11 C25 SING N N 19 4QC C11 N7 SING N N 20 4QC C11 H111 SING N N 21 4QC C11 H112 SING N N 22 4QC C12 C24 SING N N 23 4QC C12 N4 SING N N 24 4QC C12 H121 SING N N 25 4QC C12 H122 SING N N 26 4QC C13 O1 DOUB N N 27 4QC C13 N4 SING N N 28 4QC C14 C15 SING Y N 29 4QC C14 C19 DOUB Y N 30 4QC C14 N4 SING N N 31 4QC C15 C16 DOUB Y N 32 4QC C15 H15 SING N N 33 4QC C16 C17 SING Y N 34 4QC C16 H16 SING N N 35 4QC C19 C18 SING Y N 36 4QC C19 H19 SING N N 37 4QC C20 N7 SING N N 38 4QC C20 H201 SING N N 39 4QC C20 H202 SING N N 40 4QC C20 H203 SING N N 41 4QC C21 C22 SING Y N 42 4QC C21 C27 DOUB Y N 43 4QC C21 H21 SING N N 44 4QC C22 C28 DOUB Y N 45 4QC C22 H22 SING N N 46 4QC C24 H241 SING N N 47 4QC C24 H242 SING N N 48 4QC C27 C17 SING Y N 49 4QC C27 C25 SING Y N 50 4QC N2 N3 SING Y N 51 4QC N2 C5 SING Y N 52 4QC C H SING N N 53 4QC C4 C5 DOUB Y N 54 4QC C4 H4 SING N N 55 4QC C5 C6 SING Y N 56 4QC C6 H6 SING N N 57 4QC C17 C18 DOUB Y N 58 4QC C18 H18 SING N N 59 4QC C25 C29 DOUB Y N 60 4QC N7 C23 SING N N 61 4QC C23 H231 SING N N 62 4QC C23 H232 SING N N 63 4QC C23 H233 SING N N 64 4QC N1 HN11 SING N N 65 4QC N1 HN12 SING N N 66 4QC C28 C29 SING Y N 67 4QC C28 H28 SING N N 68 4QC C29 H29 SING N N 69 # 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 4QC SMILES ACDLabs 10.04 "FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5" 4QC SMILES_CANONICAL CACTVS 3.341 "CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O" 4QC SMILES CACTVS 3.341 "CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O" 4QC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O" 4QC SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O" 4QC InChI InChI 1.03 "InChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)" 4QC InChIKey InChI 1.03 PKGPGSWPKRHPKB-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 4QC "SYSTEMATIC NAME" ACDLabs 10.04 "3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide" 4QC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[6-[4-[2-(dimethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QC "Create component" 2006-02-22 RCSB 4QC "Modify aromatic_flag" 2011-06-04 RCSB 4QC "Modify descriptor" 2011-06-04 RCSB #