data_J7J # _chem_comp.id J7J _chem_comp.name "N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Br Cl N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-20 _chem_comp.pdbx_modified_date 2018-10-26 _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 478.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7J _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 6EG2 _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 J7J C1 C1 C 0 1 Y N N 156.696 134.662 47.945 -5.521 0.373 -0.413 C1 J7J 1 J7J C2 C2 C 0 1 Y N N 157.230 134.259 46.707 -5.165 -0.900 0.019 C2 J7J 2 J7J C3 C3 C 0 1 Y N N 154.956 133.970 45.899 -7.500 -1.346 0.348 C3 J7J 3 J7J C12 C4 C 0 1 Y N N 163.840 137.029 47.466 1.551 1.179 0.310 C12 J7J 4 J7J C13 C5 C 0 1 Y N N 163.105 136.080 46.638 0.790 0.026 0.165 C13 J7J 5 J7J C14 C6 C 0 1 Y N N 161.793 136.112 46.913 -0.552 0.224 0.215 C14 J7J 6 J7J C17 C7 C 0 1 N N N 165.245 137.191 47.325 2.982 1.131 0.273 C17 J7J 7 J7J C18 C8 C 0 1 N N N 166.426 137.260 47.213 4.155 1.092 0.242 C18 J7J 8 J7J C19 C9 C 0 1 Y N N 167.844 137.313 47.090 5.586 1.044 0.205 C19 J7J 9 J7J C20 C10 C 0 1 Y N N 168.627 137.244 48.250 6.243 -0.176 0.025 C20 J7J 10 J7J C21 C11 C 0 1 Y N N 170.018 137.306 48.113 7.621 -0.214 -0.010 C21 J7J 11 J7J C22 C12 C 0 1 Y N N 170.608 137.393 46.838 8.353 0.952 0.132 C22 J7J 12 J7J C23 C13 C 0 1 Y N N 169.812 137.454 45.683 7.709 2.164 0.310 C23 J7J 13 J7J C24 C14 C 0 1 Y N N 168.416 137.410 45.805 6.331 2.218 0.342 C24 J7J 14 J7J C26 C15 C 0 1 N N N 170.890 137.222 49.358 8.332 -1.529 -0.203 C26 J7J 15 J7J N4 N1 N 0 1 Y N N 154.491 134.372 47.085 -7.793 -0.129 -0.073 N4 J7J 16 J7J C5 C16 C 0 1 Y N N 155.318 134.728 48.080 -6.857 0.725 -0.443 C5 J7J 17 J7J C6 C17 C 0 1 Y N N 156.340 133.912 45.668 -6.185 -1.777 0.408 C6 J7J 18 J7J CL7 CL1 CL 0 0 N N N 154.632 135.204 49.586 -7.312 2.315 -0.974 CL7 J7J 19 J7J N8 N2 N 0 1 N N N 158.636 134.281 46.427 -3.825 -1.295 0.063 N8 J7J 20 J7J C9 C18 C 0 1 N N N 159.470 135.270 46.871 -2.853 -0.368 0.174 C9 J7J 21 J7J O10 O1 O 0 1 N N N 159.006 136.122 47.610 -3.144 0.801 0.340 O10 J7J 22 J7J N11 N3 N 0 1 Y N N 163.128 137.646 48.296 0.915 2.312 0.477 N11 J7J 23 J7J S15 S1 S 0 1 Y N N 161.561 137.217 48.233 -0.746 1.968 0.459 S15 J7J 24 J7J N16 N4 N 0 1 N N N 160.780 135.303 46.488 -1.559 -0.736 0.100 N16 J7J 25 J7J BR2 BR1 BR 0 0 N N N 164.032 135.053 45.351 1.561 -1.683 -0.085 BR2 J7J 26 J7J O27 O2 O 0 1 N N N 171.420 135.889 49.360 8.528 -1.764 -1.599 O27 J7J 27 J7J N28 N5 N 0 1 N N N 156.801 133.507 44.456 -5.880 -3.069 0.855 N28 J7J 28 J7J H1 H1 H 0 1 N N N 157.345 134.914 48.771 -4.762 1.079 -0.717 H1 J7J 29 J7J H2 H2 H 0 1 N N N 154.267 133.689 45.117 -8.295 -2.015 0.642 H2 J7J 30 J7J H3 H3 H 0 1 N N N 168.169 137.146 49.223 5.673 -1.087 -0.085 H3 J7J 31 J7J H4 H4 H 0 1 N N N 171.684 137.413 46.747 9.432 0.916 0.104 H4 J7J 32 J7J H5 H5 H 0 1 N N N 170.271 137.534 44.709 8.286 3.070 0.416 H5 J7J 33 J7J H6 H6 H 0 1 N N N 167.788 137.450 44.927 5.830 3.165 0.481 H6 J7J 34 J7J H7 H7 H 0 1 N N N 171.704 137.960 49.309 9.299 -1.496 0.298 H7 J7J 35 J7J H8 H8 H 0 1 N N N 170.289 137.399 50.262 7.730 -2.333 0.220 H8 J7J 36 J7J H9 H9 H 0 1 N N N 159.025 133.539 45.882 -3.594 -2.236 0.013 H9 J7J 37 J7J H10 H10 H 0 1 N N N 161.036 134.633 45.791 -1.327 -1.668 -0.032 H10 J7J 38 J7J H11 H11 H 0 1 N N N 171.978 135.771 50.119 8.981 -2.594 -1.799 H11 J7J 39 J7J H12 H12 H 0 1 N N N 157.801 133.522 44.457 -6.592 -3.669 1.125 H12 J7J 40 J7J H13 H13 H 0 1 N N N 156.482 132.577 44.272 -4.957 -3.363 0.893 H13 J7J 41 # 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 J7J N28 C6 SING N N 1 J7J BR2 C13 SING N N 2 J7J C6 C3 DOUB Y N 3 J7J C6 C2 SING Y N 4 J7J C23 C24 DOUB Y N 5 J7J C23 C22 SING Y N 6 J7J C24 C19 SING Y N 7 J7J C3 N4 SING Y N 8 J7J N8 C2 SING N N 9 J7J N8 C9 SING N N 10 J7J N16 C9 SING N N 11 J7J N16 C14 SING N N 12 J7J C13 C14 DOUB Y N 13 J7J C13 C12 SING Y N 14 J7J C2 C1 DOUB Y N 15 J7J C22 C21 DOUB Y N 16 J7J C9 O10 DOUB N N 17 J7J C14 S15 SING Y N 18 J7J N4 C5 DOUB Y N 19 J7J C19 C18 SING N N 20 J7J C19 C20 DOUB Y N 21 J7J C18 C17 TRIP N N 22 J7J C17 C12 SING N N 23 J7J C12 N11 DOUB Y N 24 J7J C1 C5 SING Y N 25 J7J C5 CL7 SING N N 26 J7J C21 C20 SING Y N 27 J7J C21 C26 SING N N 28 J7J S15 N11 SING Y N 29 J7J C26 O27 SING N N 30 J7J C1 H1 SING N N 31 J7J C3 H2 SING N N 32 J7J C20 H3 SING N N 33 J7J C22 H4 SING N N 34 J7J C23 H5 SING N N 35 J7J C24 H6 SING N N 36 J7J C26 H7 SING N N 37 J7J C26 H8 SING N N 38 J7J N8 H9 SING N N 39 J7J N16 H10 SING N N 40 J7J O27 H11 SING N N 41 J7J N28 H12 SING N N 42 J7J N28 H13 SING N N 43 # 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 J7J SMILES ACDLabs 12.01 "c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl" J7J InChI InChI 1.03 "InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)" J7J InChIKey InChI 1.03 SCBJKSKAVQQJMV-UHFFFAOYSA-N J7J SMILES_CANONICAL CACTVS 3.385 "Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br" J7J SMILES CACTVS 3.385 "Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br" J7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO" J7J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO" # 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 J7J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea" J7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-azanyl-2-chloranyl-pyridin-4-yl)-3-[4-bromanyl-3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-1,2-thiazol-5-yl]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 J7J "Create component" 2018-08-20 RCSB J7J "Initial release" 2018-10-31 RCSB #