data_JK2 # _chem_comp.id JK2 _chem_comp.name "3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H25 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-12 _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 512.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JK2 _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 3FI3 _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 JK2 C12 C12 C 0 1 Y N N -29.109 -34.450 -11.534 3.663 1.690 0.199 C12 373 1 JK2 C13 C13 C 0 1 Y N N -31.293 -35.583 -8.932 3.244 -1.610 1.625 C13 373 2 JK2 C14 C14 C 0 1 Y N N -36.861 -36.111 -14.963 -6.187 1.171 -0.774 C14 373 3 JK2 C16 C16 C 0 1 Y N N -33.309 -34.027 -12.532 -0.458 0.247 0.800 C16 373 4 JK2 C18 C18 C 0 1 N N N -35.051 -33.838 -14.233 -2.916 0.352 0.417 C18 373 5 JK2 C26 C26 C 0 1 Y N N -27.763 -35.756 -10.017 5.874 0.756 0.169 C26 373 6 JK2 C27 C27 C 0 1 Y N N -37.116 -35.254 -13.775 -5.253 0.479 -0.014 C27 373 7 JK2 C31 C31 C 0 1 Y N N -26.230 -37.453 -8.609 7.938 -0.185 -0.683 C31 373 8 JK2 C35 C35 C 0 1 Y N N -30.092 -35.487 -9.542 4.053 -0.546 1.039 C35 373 9 JK2 C36 C36 C 0 1 Y N N -30.227 -34.716 -10.687 3.173 0.519 0.768 C36 373 10 JK2 F38 F38 F 0 1 N N N -24.298 -36.222 -7.708 9.978 1.013 -0.471 F38 373 11 JK2 C28 C28 C 0 1 Y N N -25.133 -37.299 -7.643 9.318 -0.107 -0.839 C28 373 12 JK2 C07 C07 C 0 1 Y N N -24.951 -38.256 -6.701 10.012 -1.178 -1.371 C07 373 13 JK2 C04 C04 C 0 1 Y N N -25.827 -39.359 -6.654 9.336 -2.324 -1.747 C04 373 14 JK2 C10 C10 C 0 1 Y N N -27.103 -38.516 -8.550 7.264 -1.339 -1.062 C10 373 15 JK2 C05 C05 C 0 1 Y N N -26.914 -39.495 -7.568 7.964 -2.404 -1.593 C05 373 16 JK2 N21 N21 N 0 1 N N N -26.576 -36.409 -9.535 7.231 0.893 -0.141 N21 373 17 JK2 C11 C11 C 0 1 Y N N -27.889 -34.957 -11.235 4.992 1.804 -0.095 C11 373 18 JK2 C17 C17 C 0 1 Y N N -28.827 -36.006 -9.215 5.412 -0.418 0.733 C17 373 19 JK2 N37 N37 N 0 1 Y N N -31.510 -34.353 -10.761 1.923 0.109 1.168 N37 373 20 JK2 N19 N19 N 0 1 Y N N -32.190 -34.875 -9.682 2.012 -1.189 1.682 N19 373 21 JK2 C30 C30 C 0 1 Y N N -32.068 -33.572 -11.842 0.750 0.868 1.077 C30 373 22 JK2 C09 C09 C 0 1 Y N N -31.415 -32.464 -12.279 0.797 2.245 1.262 C09 373 23 JK2 C06 C06 C 0 1 Y N N -31.937 -31.716 -13.366 -0.358 2.999 1.173 C06 373 24 JK2 C29 C29 C 0 1 Y N N -33.807 -33.289 -13.569 -1.624 1.007 0.710 C29 373 25 JK2 C08 C08 C 0 1 Y N N -33.151 -32.133 -14.023 -1.566 2.389 0.899 C08 373 26 JK2 O22 O22 O 0 1 N N N -35.127 -33.932 -15.405 -2.964 -0.851 0.253 O22 373 27 JK2 N20 N20 N 0 1 N N N -36.053 -34.373 -13.341 -4.041 1.090 0.330 N20 373 28 JK2 C15 C15 C 0 1 Y N N -38.240 -35.440 -13.021 -5.521 -0.817 0.406 C15 373 29 JK2 C33 C33 C 0 1 Y N N -39.192 -36.413 -13.416 -6.721 -1.421 0.066 C33 373 30 JK2 O24 O24 O 0 1 N N N -40.347 -36.594 -12.654 -6.983 -2.691 0.477 O24 373 31 JK2 C02 C02 C 0 1 N N N -40.290 -36.252 -11.299 -5.977 -3.341 1.257 C02 373 32 JK2 C34 C34 C 0 1 Y N N -38.954 -37.232 -14.580 -7.656 -0.730 -0.696 C34 373 33 JK2 O25 O25 O 0 1 N N N -39.868 -38.216 -14.943 -8.835 -1.324 -1.030 O25 373 34 JK2 C03 C03 C 0 1 N N N -39.745 -39.479 -14.356 -9.927 -1.152 -0.125 C03 373 35 JK2 C32 C32 C 0 1 Y N N -37.777 -37.060 -15.333 -7.387 0.567 -1.115 C32 373 36 JK2 O23 O23 O 0 1 N N N -37.547 -37.843 -16.463 -8.302 1.245 -1.859 O23 373 37 JK2 C01 C01 C 0 1 N N N -38.435 -37.762 -17.538 -7.959 2.575 -2.255 C01 373 38 JK2 H12 H12 H 0 1 N N N -29.237 -33.842 -12.417 2.991 2.508 -0.015 H12 373 39 JK2 H13 H13 H 0 1 N N N -31.506 -36.120 -8.020 3.602 -2.575 1.952 H13 373 40 JK2 H14 H14 H 0 1 N N N -35.953 -35.985 -15.534 -5.980 2.181 -1.096 H14 373 41 JK2 H16 H16 H 0 1 N N N -33.809 -34.930 -12.216 -0.496 -0.822 0.651 H16 373 42 JK2 H07 H07 H 0 1 N N N -24.141 -38.174 -5.992 11.084 -1.119 -1.493 H07 373 43 JK2 H04 H04 H 0 1 N N N -25.671 -40.122 -5.906 9.881 -3.159 -2.163 H04 373 44 JK2 H10 H10 H 0 1 N N N -27.921 -38.593 -9.251 6.192 -1.402 -0.943 H10 373 45 JK2 H05 H05 H 0 1 N N N -27.582 -40.341 -7.503 7.440 -3.301 -1.889 H05 373 46 JK2 HN21 HN21 H 0 0 N N N -25.758 -36.029 -9.967 7.683 1.736 0.021 HN21 373 47 JK2 H11 H11 H 0 1 N N N -27.038 -34.777 -11.875 5.364 2.717 -0.537 H11 373 48 JK2 H17 H17 H 0 1 N N N -28.703 -36.604 -8.324 6.096 -1.229 0.937 H17 373 49 JK2 H09 H09 H 0 1 N N N -30.499 -32.152 -11.799 1.739 2.727 1.477 H09 373 50 JK2 H06 H06 H 0 1 N N N -31.422 -30.829 -13.703 -0.315 4.068 1.318 H06 373 51 JK2 H08 H08 H 0 1 N N N -33.549 -31.565 -14.851 -2.466 2.982 0.830 H08 373 52 JK2 HN20 HN20 H 0 0 N N N -36.010 -34.122 -12.374 -4.011 2.043 0.506 HN20 373 53 JK2 H15 H15 H 0 1 N N N -38.402 -34.850 -12.131 -4.794 -1.354 0.998 H15 373 54 JK2 H02 H02 H 0 1 N N N -40.275 -37.168 -10.690 -5.797 -2.770 2.167 H02 373 55 JK2 H02A H02A H 0 0 N N N -39.378 -35.669 -11.106 -6.312 -4.345 1.518 H02A 373 56 JK2 H02B H02B H 0 0 N N N -41.173 -35.651 -11.035 -5.055 -3.405 0.679 H02B 373 57 JK2 H03 H03 H 0 1 N N N -39.713 -40.248 -15.142 -9.659 -1.561 0.849 H03 373 58 JK2 H03A H03A H 0 0 N N N -38.818 -39.520 -13.765 -10.152 -0.090 -0.024 H03A 373 59 JK2 H03B H03B H 0 0 N N N -40.608 -39.663 -13.699 -10.803 -1.674 -0.510 H03B 373 60 JK2 H01 H01 H 0 1 N N N -39.468 -37.741 -17.160 -8.773 3.000 -2.842 H01 373 61 JK2 H01A H01A H 0 0 N N N -38.235 -36.844 -18.110 -7.793 3.186 -1.368 H01A 373 62 JK2 H01B H01B H 0 0 N N N -38.301 -38.638 -18.190 -7.051 2.552 -2.856 H01B 373 63 # 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 JK2 C12 C36 DOUB Y N 1 JK2 C12 C11 SING Y N 2 JK2 C13 C35 SING Y N 3 JK2 C13 N19 DOUB Y N 4 JK2 C14 C27 DOUB Y N 5 JK2 C14 C32 SING Y N 6 JK2 C16 C30 DOUB Y N 7 JK2 C16 C29 SING Y N 8 JK2 C18 C29 SING N N 9 JK2 C18 O22 DOUB N N 10 JK2 C18 N20 SING N N 11 JK2 C26 N21 SING N N 12 JK2 C26 C11 DOUB Y N 13 JK2 C26 C17 SING Y N 14 JK2 C27 N20 SING N N 15 JK2 C27 C15 SING Y N 16 JK2 C31 C28 DOUB Y N 17 JK2 C31 C10 SING Y N 18 JK2 C31 N21 SING N N 19 JK2 C35 C36 SING Y N 20 JK2 C35 C17 DOUB Y N 21 JK2 C36 N37 SING Y N 22 JK2 F38 C28 SING N N 23 JK2 C28 C07 SING Y N 24 JK2 C07 C04 DOUB Y N 25 JK2 C04 C05 SING Y N 26 JK2 C10 C05 DOUB Y N 27 JK2 N37 N19 SING Y N 28 JK2 N37 C30 SING Y N 29 JK2 C30 C09 SING Y N 30 JK2 C09 C06 DOUB Y N 31 JK2 C06 C08 SING Y N 32 JK2 C29 C08 DOUB Y N 33 JK2 C15 C33 DOUB Y N 34 JK2 C33 O24 SING N N 35 JK2 C33 C34 SING Y N 36 JK2 O24 C02 SING N N 37 JK2 C34 O25 SING N N 38 JK2 C34 C32 DOUB Y N 39 JK2 O25 C03 SING N N 40 JK2 C32 O23 SING N N 41 JK2 O23 C01 SING N N 42 JK2 C12 H12 SING N N 43 JK2 C13 H13 SING N N 44 JK2 C14 H14 SING N N 45 JK2 C16 H16 SING N N 46 JK2 C07 H07 SING N N 47 JK2 C04 H04 SING N N 48 JK2 C10 H10 SING N N 49 JK2 C05 H05 SING N N 50 JK2 N21 HN21 SING N N 51 JK2 C11 H11 SING N N 52 JK2 C17 H17 SING N N 53 JK2 C09 H09 SING N N 54 JK2 C06 H06 SING N N 55 JK2 C08 H08 SING N N 56 JK2 N20 HN20 SING N N 57 JK2 C15 H15 SING N N 58 JK2 C02 H02 SING N N 59 JK2 C02 H02A SING N N 60 JK2 C02 H02B SING N N 61 JK2 C03 H03 SING N N 62 JK2 C03 H03A SING N N 63 JK2 C03 H03B SING N N 64 JK2 C01 H01 SING N N 65 JK2 C01 H01A SING N N 66 JK2 C01 H01B SING N N 67 # 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 JK2 SMILES ACDLabs 10.04 "Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5" JK2 SMILES_CANONICAL CACTVS 3.341 "COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC" JK2 SMILES CACTVS 3.341 "COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC" JK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F" JK2 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F" JK2 InChI InChI 1.03 "InChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)" JK2 InChIKey InChI 1.03 GYQLVKWGHKBDMP-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 JK2 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide" JK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[5-[(2-fluorophenyl)amino]indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)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 JK2 "Create component" 2008-12-12 RCSB JK2 "Modify aromatic_flag" 2011-06-04 RCSB JK2 "Modify descriptor" 2011-06-04 RCSB #