data_3Z2 # _chem_comp.id 3Z2 _chem_comp.name "N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H26 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-01-30 _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 574.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z2 _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 4X7H _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 3Z2 N1 N1 N 0 1 Y N N -12.267 31.035 35.425 -5.894 -0.310 2.606 N1 3Z2 1 3Z2 N3 N2 N 0 1 N N N -13.475 31.595 27.084 1.649 1.100 -0.394 N3 3Z2 2 3Z2 C4 C1 C 0 1 Y N N -11.563 32.185 35.477 -6.580 -0.093 1.478 C4 3Z2 3 3Z2 C5 C2 C 0 1 Y N N -11.362 32.937 34.318 -5.904 0.351 0.315 C5 3Z2 4 3Z2 C6 C3 C 0 1 Y N N -10.624 34.128 34.382 -6.625 0.578 -0.867 C6 3Z2 5 3Z2 C7 C4 C 0 1 Y N N -12.785 30.586 34.291 -4.596 -0.123 2.670 C7 3Z2 6 3Z2 C8 C5 C 0 1 Y N N -12.627 31.295 33.102 -3.864 0.311 1.572 C8 3Z2 7 3Z2 C10 C6 C 0 1 N N N -10.221 33.614 39.137 -10.618 -0.717 1.423 C10 3Z2 8 3Z2 C13 C7 C 0 1 Y N N -11.484 31.660 30.148 -1.824 2.271 -0.472 C13 3Z2 9 3Z2 C15 C8 C 0 1 Y N N -12.996 31.909 28.292 0.257 1.092 -0.472 C15 3Z2 10 3Z2 C17 C9 C 0 1 N N N -13.013 30.671 26.234 2.329 -0.064 -0.361 C17 3Z2 11 3Z2 C20 C10 C 0 1 N N N -14.754 31.529 24.530 4.647 1.122 -0.037 C20 3Z2 12 3Z2 C21 C11 C 0 1 N N N -14.583 29.558 21.558 7.081 -1.585 0.171 C21 3Z2 13 3Z2 C22 C12 C 0 1 Y N N -15.718 32.206 22.537 7.045 1.468 0.273 C22 3Z2 14 3Z2 C24 C13 C 0 1 Y N N -17.680 33.415 21.763 9.064 1.984 1.460 C24 3Z2 15 3Z2 C26 C14 C 0 1 Y N N -15.474 34.170 21.128 8.403 3.320 -0.417 C26 3Z2 16 3Z2 C28 C15 C 0 1 Y N N -12.566 28.798 23.704 4.200 -2.582 -0.234 C28 3Z2 17 3Z2 O2 O1 O 0 1 N N N -9.759 34.268 37.933 -9.989 -0.269 0.221 O2 3Z2 18 3Z2 C2 C16 C 0 1 Y N N -10.301 33.811 36.759 -8.646 -0.068 0.265 C2 3Z2 19 3Z2 C3 C17 C 0 1 Y N N -11.030 32.619 36.693 -7.968 -0.298 1.427 C3 3Z2 20 3Z2 C1 C18 C 0 1 Y N N -10.098 34.568 35.603 -7.974 0.370 -0.886 C1 3Z2 21 3Z2 O1 O2 O 0 1 N N N -9.367 35.721 35.719 -8.673 0.590 -2.031 O1 3Z2 22 3Z2 C11 C19 C 0 1 N N N -9.423 36.650 34.623 -7.932 1.037 -3.168 C11 3Z2 23 3Z2 C9 C20 C 0 1 Y N N -11.902 32.488 33.112 -4.507 0.555 0.372 C9 3Z2 24 3Z2 O3 O3 O 0 1 N N N -11.704 33.226 31.976 -3.818 0.979 -0.716 O3 3Z2 25 3Z2 C12 C21 C 0 1 Y N N -12.106 32.750 30.759 -2.463 1.044 -0.628 C12 3Z2 26 3Z2 C14 C22 C 0 1 Y N N -11.933 31.233 28.901 -0.443 2.290 -0.393 C14 3Z2 27 3Z2 C16 C23 C 0 1 Y N N -13.148 33.390 30.099 -1.700 -0.112 -0.694 C16 3Z2 28 3Z2 N2 N3 N 0 1 Y N N -13.551 32.967 28.909 -0.385 -0.058 -0.610 N2 3Z2 29 3Z2 O4 O4 O 0 1 N N N -12.111 29.874 26.481 1.734 -1.119 -0.478 O4 3Z2 30 3Z2 C18 C24 C 0 1 N N N -13.729 30.662 24.879 3.784 -0.058 -0.185 C18 3Z2 31 3Z2 O5 O5 O 0 1 N N N -15.203 32.419 25.251 4.290 2.285 -0.037 O5 3Z2 32 3Z2 N5 N4 N 0 1 N N N -15.186 31.236 23.302 5.909 0.669 0.104 N5 3Z2 33 3Z2 C23 C25 C 0 1 Y N N -17.105 32.363 22.487 7.943 1.193 1.296 C23 3Z2 34 3Z2 C25 C26 C 0 1 Y N N -16.861 34.319 21.084 9.292 3.048 0.607 C25 3Z2 35 3Z2 C27 C27 C 0 1 Y N N -14.904 33.118 21.852 7.280 2.534 -0.586 C27 3Z2 36 3Z2 N4 N5 N 0 1 N N N -14.281 30.314 22.798 5.899 -0.728 0.054 N4 3Z2 37 3Z2 C19 C28 C 0 1 N N N -13.566 29.777 23.814 4.622 -1.171 -0.125 C19 3Z2 38 3Z2 C29 C29 C 0 1 Y N N -12.601 27.634 24.474 4.832 -3.456 -1.128 C29 3Z2 39 3Z2 C30 C30 C 0 1 Y N N -11.582 26.686 24.334 4.405 -4.767 -1.195 C30 3Z2 40 3Z2 N6 N6 N 0 1 Y N N -10.581 26.878 23.478 3.419 -5.199 -0.435 N6 3Z2 41 3Z2 C31 C31 C 0 1 Y N N -10.511 27.974 22.728 2.797 -4.411 0.420 C31 3Z2 42 3Z2 C32 C32 C 0 1 Y N N -11.496 28.960 22.819 3.161 -3.086 0.558 C32 3Z2 43 3Z2 H1 H1 H 0 1 N N N -14.274 32.113 26.779 2.129 1.942 -0.363 H1 3Z2 44 3Z2 H2 H2 H 0 1 N N N -10.461 34.708 33.486 -6.116 0.917 -1.757 H2 3Z2 45 3Z2 H3 H3 H 0 1 N N N -13.337 29.658 34.288 -4.084 -0.311 3.602 H3 3Z2 46 3Z2 H4 H4 H 0 1 N N N -13.060 30.926 32.184 -2.797 0.456 1.656 H4 3Z2 47 3Z2 H5 H5 H 0 1 N N N -9.723 34.059 40.011 -11.687 -0.836 1.252 H5 3Z2 48 3Z2 H6 H6 H 0 1 N N N -11.309 33.744 39.230 -10.189 -1.673 1.723 H6 3Z2 49 3Z2 H7 H7 H 0 1 N N N -9.983 32.541 39.086 -10.457 0.018 2.213 H7 3Z2 50 3Z2 H8 H8 H 0 1 N N N -10.664 31.154 30.636 -2.393 3.187 -0.418 H8 3Z2 51 3Z2 H9 H9 H 0 1 N N N -13.746 28.883 21.327 7.975 -0.965 0.228 H9 3Z2 52 3Z2 H10 H10 H 0 1 N N N -15.500 28.969 21.702 7.002 -2.191 1.074 H10 3Z2 53 3Z2 H11 H11 H 0 1 N N N -14.727 30.262 20.725 7.145 -2.237 -0.700 H11 3Z2 54 3Z2 H12 H12 H 0 1 N N N -18.754 33.527 21.730 9.762 1.771 2.256 H12 3Z2 55 3Z2 H13 H13 H 0 1 N N N -14.840 34.868 20.602 8.586 4.149 -1.084 H13 3Z2 56 3Z2 H14 H14 H 0 1 N N N -11.181 32.031 37.586 -8.498 -0.636 2.305 H14 3Z2 57 3Z2 H15 H15 H 0 1 N N N -8.794 37.524 34.850 -7.445 1.984 -2.935 H15 3Z2 58 3Z2 H16 H16 H 0 1 N N N -9.056 36.161 33.709 -7.177 0.294 -3.424 H16 3Z2 59 3Z2 H17 H17 H 0 1 N N N -10.463 36.976 34.472 -8.608 1.174 -4.012 H17 3Z2 60 3Z2 H18 H18 H 0 1 N N N -11.467 30.391 28.410 0.085 3.225 -0.272 H18 3Z2 61 3Z2 H19 H19 H 0 1 N N N -13.633 34.238 30.559 -2.188 -1.067 -0.814 H19 3Z2 62 3Z2 H20 H20 H 0 1 N N N -17.741 31.666 23.012 7.765 0.363 1.964 H20 3Z2 63 3Z2 H21 H21 H 0 1 N N N -17.300 35.132 20.525 10.169 3.664 0.737 H21 3Z2 64 3Z2 H22 H22 H 0 1 N N N -13.830 33.008 21.883 6.586 2.747 -1.385 H22 3Z2 65 3Z2 H23 H23 H 0 1 N N N -13.408 27.467 25.172 5.641 -3.109 -1.754 H23 3Z2 66 3Z2 H24 H24 H 0 1 N N N -11.608 25.785 24.929 4.886 -5.449 -1.881 H24 3Z2 67 3Z2 H25 H25 H 0 1 N N N -9.686 28.103 22.043 1.996 -4.809 1.026 H25 3Z2 68 3Z2 H26 H26 H 0 1 N N N -11.431 29.847 22.206 2.647 -2.446 1.260 H26 3Z2 69 # 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 3Z2 C25 C26 DOUB Y N 1 3Z2 C25 C24 SING Y N 2 3Z2 C26 C27 SING Y N 3 3Z2 C21 N4 SING N N 4 3Z2 C24 C23 DOUB Y N 5 3Z2 C27 C22 DOUB Y N 6 3Z2 C23 C22 SING Y N 7 3Z2 C22 N5 SING N N 8 3Z2 C31 C32 DOUB Y N 9 3Z2 C31 N6 SING Y N 10 3Z2 N4 N5 SING N N 11 3Z2 N4 C19 SING N N 12 3Z2 C32 C28 SING Y N 13 3Z2 N5 C20 SING N N 14 3Z2 N6 C30 DOUB Y N 15 3Z2 C28 C19 SING N N 16 3Z2 C28 C29 DOUB Y N 17 3Z2 C19 C18 DOUB N N 18 3Z2 C30 C29 SING Y N 19 3Z2 C20 C18 SING N N 20 3Z2 C20 O5 DOUB N N 21 3Z2 C18 C17 SING N N 22 3Z2 C17 O4 DOUB N N 23 3Z2 C17 N3 SING N N 24 3Z2 N3 C15 SING N N 25 3Z2 C15 C14 DOUB Y N 26 3Z2 C15 N2 SING Y N 27 3Z2 C14 C13 SING Y N 28 3Z2 N2 C16 DOUB Y N 29 3Z2 C16 C12 SING Y N 30 3Z2 C13 C12 DOUB Y N 31 3Z2 C12 O3 SING N N 32 3Z2 O3 C9 SING N N 33 3Z2 C8 C9 DOUB Y N 34 3Z2 C8 C7 SING Y N 35 3Z2 C9 C5 SING Y N 36 3Z2 C7 N1 DOUB Y N 37 3Z2 C5 C6 DOUB Y N 38 3Z2 C5 C4 SING Y N 39 3Z2 C6 C1 SING Y N 40 3Z2 C11 O1 SING N N 41 3Z2 N1 C4 SING Y N 42 3Z2 C4 C3 DOUB Y N 43 3Z2 C1 O1 SING N N 44 3Z2 C1 C2 DOUB Y N 45 3Z2 C3 C2 SING Y N 46 3Z2 C2 O2 SING N N 47 3Z2 O2 C10 SING N N 48 3Z2 N3 H1 SING N N 49 3Z2 C6 H2 SING N N 50 3Z2 C7 H3 SING N N 51 3Z2 C8 H4 SING N N 52 3Z2 C10 H5 SING N N 53 3Z2 C10 H6 SING N N 54 3Z2 C10 H7 SING N N 55 3Z2 C13 H8 SING N N 56 3Z2 C21 H9 SING N N 57 3Z2 C21 H10 SING N N 58 3Z2 C21 H11 SING N N 59 3Z2 C24 H12 SING N N 60 3Z2 C26 H13 SING N N 61 3Z2 C3 H14 SING N N 62 3Z2 C11 H15 SING N N 63 3Z2 C11 H16 SING N N 64 3Z2 C11 H17 SING N N 65 3Z2 C14 H18 SING N N 66 3Z2 C16 H19 SING N N 67 3Z2 C23 H20 SING N N 68 3Z2 C25 H21 SING N N 69 3Z2 C27 H22 SING N N 70 3Z2 C29 H23 SING N N 71 3Z2 C30 H24 SING N N 72 3Z2 C31 H25 SING N N 73 3Z2 C32 H26 SING N N 74 # 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 3Z2 SMILES ACDLabs 12.01 "O=C2C(=C(N(N2c1ccccc1)C)c3ccncc3)C(=O)Nc6ncc(Oc4c5cc(OC)c(OC)cc5ncc4)cc6" 3Z2 InChI InChI 1.03 "InChI=1S/C32H26N6O5/c1-37-30(20-11-14-33-15-12-20)29(32(40)38(37)21-7-5-4-6-8-21)31(39)36-28-10-9-22(19-35-28)43-25-13-16-34-24-18-27(42-3)26(41-2)17-23(24)25/h4-19H,1-3H3,(H,35,36,39)" 3Z2 InChIKey InChI 1.03 JZUVVTPSJAHDMJ-UHFFFAOYSA-N 3Z2 SMILES_CANONICAL CACTVS 3.385 "COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC" 3Z2 SMILES CACTVS 3.385 "COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC" 3Z2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1C(=C(C(=O)N1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c(c5)OC)OC)c6ccncc6" 3Z2 SMILES "OpenEye OEToolkits" 1.9.2 "CN1C(=C(C(=O)N1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c(c5)OC)OC)c6ccncc6" # 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 3Z2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide" 3Z2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-1-methyl-3-oxidanylidene-2-phenyl-5-pyridin-4-yl-pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3Z2 "Create component" 2014-12-11 RCSB 3Z2 "Initial release" 2015-02-04 RCSB #