data_JK1 # _chem_comp.id JK1 _chem_comp.name "3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 487.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JK1 _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 3FI2 _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 JK1 O1 O1 O 0 1 N N N 3.470 5.563 -8.886 6.166 0.842 -0.021 O1 JK1 1 JK1 N2 N2 N 0 1 N N N 2.296 5.619 -7.058 7.862 -0.591 -0.064 N2 JK1 2 JK1 C3 C3 C 0 1 N N N 1.186 -0.299 0.340 -8.575 2.715 -1.482 C3 JK1 3 JK1 O4 O4 O 0 1 N N N 1.445 0.738 -2.285 -8.501 -0.646 -1.174 O4 JK1 4 JK1 C5 C5 C 0 1 Y N N 0.017 5.746 -4.220 9.477 2.706 0.139 C5 JK1 5 JK1 C6 C6 C 0 1 Y N N -0.051 7.896 -5.361 10.844 1.247 -1.182 C6 JK1 6 JK1 C7 C7 C 0 1 Y N N -5.224 5.696 -6.431 -0.603 -3.729 0.614 C7 JK1 7 JK1 C8 C8 C 0 1 Y N N 1.001 5.298 -5.120 8.562 1.688 0.323 C8 JK1 8 JK1 C10 C10 C 0 1 Y N N -5.054 4.638 -5.524 -1.722 -2.925 0.543 C10 JK1 9 JK1 C11 C11 C 0 1 Y N N -4.215 6.001 -7.357 0.660 -3.173 0.525 C11 JK1 10 JK1 C15 C15 C 0 1 Y N N -0.471 1.757 -3.210 -6.272 -0.936 -0.398 C15 JK1 11 JK1 C16 C16 C 0 1 Y N N -0.690 5.258 -8.174 3.266 -1.933 0.234 C16 JK1 12 JK1 C17 C17 C 0 1 N N N 2.362 5.768 -8.366 6.545 -0.313 -0.002 C17 JK1 13 JK1 C18 C18 C 0 1 N N N -3.690 2.812 -4.604 -2.778 -0.681 0.305 C18 JK1 14 JK1 C19 C19 C 0 1 Y N N 1.439 6.128 -6.176 8.787 0.442 -0.248 C19 JK1 15 JK1 C20 C20 C 0 1 Y N N -1.861 1.973 -3.174 -5.142 -0.421 0.224 C20 JK1 16 JK1 C22 C22 C 0 1 Y N N -3.883 3.841 -5.541 -1.581 -1.545 0.381 C22 JK1 17 JK1 C23 C23 C 0 1 Y N N -3.015 5.251 -7.409 0.811 -1.802 0.364 C23 JK1 18 JK1 C24 C24 C 0 1 Y N N -1.970 0.672 -1.090 -6.258 1.688 0.510 C24 JK1 19 JK1 C25 C25 C 0 1 Y N N 0.194 1.004 -2.215 -7.395 -0.141 -0.565 C25 JK1 20 JK1 C26 C26 C 0 1 Y N N -0.559 0.510 -1.113 -7.390 1.173 -0.111 C26 JK1 21 JK1 C1 C1 C 0 1 N N N -3.920 0.013 0.133 -5.056 3.436 1.584 C1 JK1 22 JK1 N1 N1 N 0 1 Y N N -2.080 6.539 -9.188 2.396 0.123 0.211 N1 JK1 23 JK1 C2 C2 C 0 1 N N N 2.365 0.987 -3.228 -8.436 -2.003 -1.616 C2 JK1 24 JK1 O2 O2 O 0 1 N N N -4.759 2.160 -4.352 -2.653 0.520 0.165 O2 JK1 25 JK1 N3 N3 N 0 1 N N N 1.388 6.099 -9.191 5.648 -1.315 0.082 N3 JK1 26 JK1 O3 O3 O 0 1 N N N -2.611 0.132 -0.117 -6.252 2.973 0.955 O3 JK1 27 JK1 C4 C4 C 0 1 Y N N -0.513 7.043 -4.343 10.617 2.486 -0.612 C4 JK1 28 JK1 N4 N4 N 0 1 N N N -2.362 2.726 -4.144 -4.008 -1.224 0.392 N4 JK1 29 JK1 N5 N5 N 0 1 Y N N -1.983 5.645 -8.243 2.093 -1.243 0.275 N5 JK1 30 JK1 O5 O5 O 0 1 N N N -0.061 -0.086 -0.090 -8.492 1.954 -0.275 O5 JK1 31 JK1 C9 C9 C 0 1 Y N N 0.922 7.444 -6.272 9.933 0.225 -1.002 C9 JK1 32 JK1 C12 C12 C 0 1 Y N N -0.869 6.795 -9.711 3.696 0.254 0.135 C12 JK1 33 JK1 C13 C13 C 0 1 Y N N -2.904 4.145 -6.526 -0.307 -0.985 0.292 C13 JK1 34 JK1 C14 C14 C 0 1 Y N N -2.606 1.409 -2.118 -5.136 0.891 0.677 C14 JK1 35 JK1 C21 C21 C 0 1 Y N N 0.071 6.039 -9.033 4.272 -1.025 0.148 C21 JK1 36 JK1 HN2 HN2 H 0 1 N N N 3.002 5.030 -6.666 8.169 -1.507 0.023 HN2 JK1 37 JK1 H3 H3 H 0 1 N N N 1.867 -0.358 -0.522 -9.499 3.292 -1.486 H3 JK1 38 JK1 H3A H3A H 0 1 N N N 1.494 0.529 0.995 -7.723 3.393 -1.543 H3A JK1 39 JK1 H3B H3B H 0 1 N N N 1.224 -1.244 0.901 -8.564 2.041 -2.338 H3B JK1 40 JK1 H5 H5 H 0 1 N N N -0.332 5.093 -3.434 9.300 3.676 0.579 H5 JK1 41 JK1 H6 H6 H 0 1 N N N -0.443 8.899 -5.444 11.736 1.078 -1.768 H6 JK1 42 JK1 H7 H7 H 0 1 N N N -6.134 6.277 -6.416 -0.714 -4.795 0.743 H7 JK1 43 JK1 H8 H8 H 0 1 N N N 1.425 4.312 -5.003 7.672 1.861 0.910 H8 JK1 44 JK1 H10 H10 H 0 1 N N N -5.829 4.428 -4.801 -2.707 -3.362 0.612 H10 JK1 45 JK1 H11 H11 H 0 1 N N N -4.356 6.823 -8.043 1.532 -3.808 0.582 H11 JK1 46 JK1 H15 H15 H 0 1 N N N 0.104 2.178 -4.021 -6.274 -1.956 -0.754 H15 JK1 47 JK1 H16 H16 H 0 1 N N N -0.308 4.465 -7.548 3.377 -3.007 0.269 H16 JK1 48 JK1 H1 H1 H 0 1 N N N -4.085 -0.020 1.220 -4.845 2.823 2.460 H1 JK1 49 JK1 H1A H1A H 0 1 N N N -4.454 0.875 -0.293 -4.225 3.365 0.882 H1A JK1 50 JK1 H1B H1B H 0 1 N N N -4.297 -0.914 -0.323 -5.185 4.475 1.890 H1B JK1 51 JK1 H2 H2 H 0 1 N N N 1.875 1.055 -4.210 -9.381 -2.279 -2.083 H2 JK1 52 JK1 H2A H2A H 0 1 N N N 2.871 1.938 -3.004 -7.628 -2.112 -2.340 H2A JK1 53 JK1 H2B H2B H 0 1 N N N 3.104 0.172 -3.243 -8.248 -2.655 -0.762 H2B JK1 54 JK1 HN3 HN3 H 0 1 N N N 1.689 6.451 -10.077 5.950 -2.237 0.098 HN3 JK1 55 JK1 H4 H4 H 0 1 N N N -1.274 7.383 -3.656 11.331 3.283 -0.754 H4 JK1 56 JK1 HN4 HN4 H 0 1 N N N -1.705 3.315 -4.614 -4.108 -2.172 0.572 HN4 JK1 57 JK1 H9 H9 H 0 1 N N N 1.277 8.104 -7.049 10.111 -0.743 -1.448 H9 JK1 58 JK1 H12 H12 H 0 1 N N N -0.664 7.476 -10.524 4.234 1.189 0.073 H12 JK1 59 JK1 H13 H13 H 0 1 N N N -2.037 3.506 -6.606 -0.191 0.082 0.167 H13 JK1 60 JK1 H14 H14 H 0 1 N N N -3.678 1.541 -2.093 -4.257 1.291 1.161 H14 JK1 61 # # 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 JK1 O1 C17 DOUB N N 1 JK1 N2 C17 SING N N 2 JK1 N2 C19 SING N N 3 JK1 C3 O5 SING N N 4 JK1 O4 C25 SING N N 5 JK1 O4 C2 SING N N 6 JK1 C5 C8 DOUB Y N 7 JK1 C5 C4 SING Y N 8 JK1 C6 C4 DOUB Y N 9 JK1 C6 C9 SING Y N 10 JK1 C7 C10 DOUB Y N 11 JK1 C7 C11 SING Y N 12 JK1 C8 C19 SING Y N 13 JK1 C10 C22 SING Y N 14 JK1 C11 C23 DOUB Y N 15 JK1 C15 C20 DOUB Y N 16 JK1 C15 C25 SING Y N 17 JK1 C16 N5 SING Y N 18 JK1 C16 C21 DOUB Y N 19 JK1 C17 N3 SING N N 20 JK1 C18 C22 SING N N 21 JK1 C18 O2 DOUB N N 22 JK1 C18 N4 SING N N 23 JK1 C19 C9 DOUB Y N 24 JK1 C20 N4 SING N N 25 JK1 C20 C14 SING Y N 26 JK1 C22 C13 DOUB Y N 27 JK1 C23 N5 SING Y N 28 JK1 C23 C13 SING Y N 29 JK1 C24 C26 SING Y N 30 JK1 C24 O3 SING N N 31 JK1 C24 C14 DOUB Y N 32 JK1 C25 C26 DOUB Y N 33 JK1 C26 O5 SING N N 34 JK1 C1 O3 SING N N 35 JK1 N1 N5 SING Y N 36 JK1 N1 C12 DOUB Y N 37 JK1 N3 C21 SING N N 38 JK1 C12 C21 SING Y N 39 JK1 N2 HN2 SING N N 40 JK1 C3 H3 SING N N 41 JK1 C3 H3A SING N N 42 JK1 C3 H3B SING N N 43 JK1 C5 H5 SING N N 44 JK1 C6 H6 SING N N 45 JK1 C7 H7 SING N N 46 JK1 C8 H8 SING N N 47 JK1 C10 H10 SING N N 48 JK1 C11 H11 SING N N 49 JK1 C15 H15 SING N N 50 JK1 C16 H16 SING N N 51 JK1 C1 H1 SING N N 52 JK1 C1 H1A SING N N 53 JK1 C1 H1B SING N N 54 JK1 C2 H2 SING N N 55 JK1 C2 H2A SING N N 56 JK1 C2 H2B SING N N 57 JK1 N3 HN3 SING N N 58 JK1 C4 H4 SING N N 59 JK1 N4 HN4 SING N N 60 JK1 C9 H9 SING N N 61 JK1 C12 H12 SING N N 62 JK1 C13 H13 SING N N 63 JK1 C14 H14 SING N N 64 # # 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 JK1 SMILES ACDLabs 10.04 "O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4" JK1 SMILES_CANONICAL CACTVS 3.341 "COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC" JK1 SMILES CACTVS 3.341 "COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC" JK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4" JK1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4" JK1 InChI InChI 1.03 "InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)" JK1 InChIKey InChI 1.03 RQEFLPVRZJPIAZ-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 JK1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide" JK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-(phenylcarbamoylamino)pyrazol-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 JK1 "Create component" 2008-12-12 RCSB JK1 "Modify aromatic_flag" 2011-06-04 RCSB JK1 "Modify descriptor" 2011-06-04 RCSB JK1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JK1 _pdbx_chem_comp_synonyms.name "3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##