data_7ZY # _chem_comp.id 7ZY _chem_comp.name "1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 424.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZY _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 5PAY _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 7ZY C4 C1 C 0 1 Y N N 10.083 34.777 26.470 8.349 1.044 -0.934 C4 7ZY 1 7ZY C5 C2 C 0 1 Y N N 8.886 36.730 27.223 6.571 1.337 0.658 C5 7ZY 2 7ZY C6 C3 C 0 1 Y N N 9.471 35.985 26.165 7.016 0.845 -0.589 C6 7ZY 3 7ZY C8 C4 C 0 1 Y N N 8.642 37.875 25.278 4.832 0.337 -0.395 C8 7ZY 4 7ZY C10 C5 C 0 1 Y N N 8.293 38.832 24.220 3.494 -0.197 -0.723 C10 7ZY 5 7ZY N12 N1 N 0 1 Y N N 8.058 39.702 22.210 1.513 -1.154 -0.558 N12 7ZY 6 7ZY C15 C6 C 0 1 Y N N 8.086 39.903 20.839 0.382 -1.812 -0.054 C15 7ZY 7 7ZY C17 C7 C 0 1 Y N N 9.266 39.870 18.755 -0.593 -3.442 1.409 C17 7ZY 8 7ZY C20 C8 C 0 1 Y N N 6.930 40.317 20.191 -0.882 -1.485 -0.528 C20 7ZY 9 7ZY C21 C9 C 0 1 N N N 5.752 41.006 18.077 -3.365 -1.781 -0.545 C21 7ZY 10 7ZY C24 C10 C 0 1 N N N 3.457 41.028 18.912 -5.159 -0.222 -0.003 C24 7ZY 11 7ZY C28 C11 C 0 1 Y N N 1.117 41.445 20.866 -7.910 0.545 -0.150 C28 7ZY 12 7ZY C1 C12 C 0 1 Y N N 8.931 36.206 28.512 7.476 1.997 1.488 C1 7ZY 13 7ZY N2 N2 N 0 1 Y N N 9.506 35.040 28.743 8.726 2.161 1.106 N2 7ZY 14 7ZY C3 C13 C 0 1 Y N N 10.072 34.332 27.779 9.175 1.708 -0.052 C3 7ZY 15 7ZY N7 N3 N 0 1 Y N N 9.302 36.696 25.018 5.943 0.246 -1.202 N7 7ZY 16 7ZY C9 C14 C 0 1 Y N N 8.347 37.940 26.607 5.156 0.987 0.753 C9 7ZY 17 7ZY C11 C15 C 0 1 Y N N 8.542 38.635 22.874 2.627 -0.832 0.149 C11 7ZY 18 7ZY N13 N4 N 0 1 Y N N 7.488 40.599 23.155 1.691 -0.723 -1.877 N13 7ZY 19 7ZY C14 C16 C 0 1 Y N N 7.616 40.074 24.340 2.860 -0.149 -1.982 C14 7ZY 20 7ZY C16 C17 C 0 1 Y N N 9.256 39.667 20.117 0.523 -2.796 0.915 C16 7ZY 21 7ZY C18 C18 C 0 1 Y N N 8.120 40.288 18.096 -1.850 -3.110 0.939 C18 7ZY 22 7ZY C19 C19 C 0 1 Y N N 6.956 40.513 18.826 -1.994 -2.135 -0.030 C19 7ZY 23 7ZY N22 N5 N 0 1 N N N 4.476 40.348 18.348 -3.931 -0.705 0.273 N22 7ZY 24 7ZY O23 O1 O 0 1 N N N 9.160 37.583 22.292 2.848 -1.084 1.463 O23 7ZY 25 7ZY N25 N6 N 0 1 N N N 2.312 40.339 19.060 -5.679 0.768 0.749 N25 7ZY 26 7ZY O26 O2 O 0 1 N N N 3.591 42.205 19.261 -5.797 -0.679 -0.932 O26 7ZY 27 7ZY C27 C20 C 0 1 Y N N 1.139 40.853 19.615 -6.911 1.335 0.404 C27 7ZY 28 7ZY C29 C21 C 0 1 Y N N -0.085 41.928 21.359 -9.124 1.109 -0.490 C29 7ZY 29 7ZY C30 C22 C 0 1 Y N N -1.236 41.831 20.596 -9.348 2.456 -0.273 C30 7ZY 30 7ZY C31 C23 C 0 1 Y N N -1.213 41.241 19.346 -8.358 3.243 0.284 C31 7ZY 31 7ZY C32 C24 C 0 1 Y N N -0.018 40.752 18.849 -7.137 2.689 0.615 C32 7ZY 32 7ZY H1 H1 H 0 1 N N N 10.560 34.194 25.697 8.732 0.680 -1.877 H1 7ZY 33 7ZY H3 H3 H 0 1 N N N 10.174 39.702 18.195 -0.484 -4.207 2.163 H3 7ZY 34 7ZY H4 H4 H 0 1 N N N 6.021 40.484 20.749 -0.994 -0.723 -1.285 H4 7ZY 35 7ZY H5 H5 H 0 1 N N N 5.961 40.891 17.003 -3.291 -1.449 -1.580 H5 7ZY 36 7ZY H6 H6 H 0 1 N N N 5.630 42.073 18.314 -4.011 -2.657 -0.490 H6 7ZY 37 7ZY H7 H7 H 0 1 N N N 2.022 41.529 21.449 -7.736 -0.507 -0.319 H7 7ZY 38 7ZY H8 H8 H 0 1 N N N 8.492 36.758 29.330 7.150 2.379 2.445 H8 7ZY 39 7ZY H9 H9 H 0 1 N N N 10.535 33.387 28.020 10.211 1.861 -0.313 H9 7ZY 40 7ZY H10 H10 H 0 1 N N N 9.613 36.403 24.114 5.965 -0.178 -2.074 H10 7ZY 41 7ZY H11 H11 H 0 1 N N N 7.816 38.735 27.109 4.494 1.202 1.578 H11 7ZY 42 7ZY H12 H12 H 0 1 N N N 7.265 40.512 25.263 3.271 0.287 -2.881 H12 7ZY 43 7ZY H13 H13 H 0 1 N N N 10.148 39.327 20.623 1.505 -3.056 1.282 H13 7ZY 44 7ZY H14 H14 H 0 1 N N N 8.130 40.438 17.026 -2.722 -3.617 1.327 H14 7ZY 45 7ZY H15 H15 H 0 1 N N N 4.357 39.383 18.113 -3.422 -0.340 1.014 H15 7ZY 46 7ZY H16 H16 H 0 1 N N N 2.300 39.388 18.750 -5.200 1.087 1.530 H16 7ZY 47 7ZY H17 H17 H 0 1 N N N -0.124 42.380 22.339 -9.900 0.496 -0.925 H17 7ZY 48 7ZY H18 H18 H 0 1 N N N -2.165 42.222 20.983 -10.299 2.894 -0.539 H18 7ZY 49 7ZY H19 H19 H 0 1 N N N -2.119 41.163 18.763 -8.535 4.295 0.451 H19 7ZY 50 7ZY H20 H20 H 0 1 N N N 0.017 40.294 17.871 -6.364 3.305 1.050 H20 7ZY 51 7ZY H2 H2 H 0 1 N N N 9.413 36.955 22.959 3.271 -1.937 1.634 H2 7ZY 52 # 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 7ZY C21 N22 SING N N 1 7ZY C21 C19 SING N N 2 7ZY C18 C17 DOUB Y N 3 7ZY C18 C19 SING Y N 4 7ZY N22 C24 SING N N 5 7ZY C17 C16 SING Y N 6 7ZY C19 C20 DOUB Y N 7 7ZY C32 C31 DOUB Y N 8 7ZY C32 C27 SING Y N 9 7ZY C24 N25 SING N N 10 7ZY C24 O26 DOUB N N 11 7ZY N25 C27 SING N N 12 7ZY C31 C30 SING Y N 13 7ZY C27 C28 DOUB Y N 14 7ZY C16 C15 DOUB Y N 15 7ZY C20 C15 SING Y N 16 7ZY C30 C29 DOUB Y N 17 7ZY C15 N12 SING N N 18 7ZY C28 C29 SING Y N 19 7ZY N12 C11 SING Y N 20 7ZY N12 N13 SING Y N 21 7ZY O23 C11 SING N N 22 7ZY C11 C10 DOUB Y N 23 7ZY N13 C14 DOUB Y N 24 7ZY C10 C14 SING Y N 25 7ZY C10 C8 SING N N 26 7ZY N7 C8 SING Y N 27 7ZY N7 C6 SING Y N 28 7ZY C8 C9 DOUB Y N 29 7ZY C6 C4 DOUB Y N 30 7ZY C6 C5 SING Y N 31 7ZY C4 C3 SING Y N 32 7ZY C9 C5 SING Y N 33 7ZY C5 C1 DOUB Y N 34 7ZY C3 N2 DOUB Y N 35 7ZY C1 N2 SING Y N 36 7ZY C4 H1 SING N N 37 7ZY C17 H3 SING N N 38 7ZY C20 H4 SING N N 39 7ZY C21 H5 SING N N 40 7ZY C21 H6 SING N N 41 7ZY C28 H7 SING N N 42 7ZY C1 H8 SING N N 43 7ZY C3 H9 SING N N 44 7ZY N7 H10 SING N N 45 7ZY C9 H11 SING N N 46 7ZY C14 H12 SING N N 47 7ZY C16 H13 SING N N 48 7ZY C18 H14 SING N N 49 7ZY N22 H15 SING N N 50 7ZY N25 H16 SING N N 51 7ZY C29 H17 SING N N 52 7ZY C30 H18 SING N N 53 7ZY C31 H19 SING N N 54 7ZY C32 H20 SING N N 55 7ZY O23 H2 SING N N 56 # 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 7ZY InChI InChI 1.03 "InChI=1S/C24H20N6O2/c31-23-20(22-12-17-14-25-10-9-21(17)29-22)15-27-30(23)19-8-4-5-16(11-19)13-26-24(32)28-18-6-2-1-3-7-18/h1-12,14-15,29,31H,13H2,(H2,26,28,32)" 7ZY InChIKey InChI 1.03 YWSHOZUTPIGEGZ-UHFFFAOYSA-N 7ZY SMILES_CANONICAL CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4" 7ZY SMILES CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4" 7ZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O" 7ZY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O" # 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 7ZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7ZY "Create component" 2016-12-13 RCSB 7ZY "Initial release" 2017-06-21 RCSB #