data_J7G # _chem_comp.id J7G _chem_comp.name "3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 Cl N4 O3" _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 392.795 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7G _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 6EG3 _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 J7G C2 C1 C 0 1 N N N 159.323 135.131 47.295 -2.927 -0.037 -0.037 C2 J7G 1 J7G C11 C2 C 0 1 Y N N 161.752 135.815 47.350 -0.714 -0.796 0.379 C11 J7G 2 J7G C12 C3 C 0 1 Y N N 161.822 136.422 48.625 0.640 -0.488 0.298 C12 J7G 3 J7G C13 C4 C 0 1 Y N N 162.983 137.120 48.976 1.569 -1.528 0.287 C13 J7G 4 J7G C15 C5 C 0 1 Y N N 163.970 136.643 46.855 -0.109 -3.114 0.431 C15 J7G 5 J7G C16 C6 C 0 1 Y N N 162.831 135.942 46.457 -1.086 -2.139 0.447 C16 J7G 6 J7G C18 C7 C 0 1 N N N 163.162 137.741 50.258 2.968 -1.230 0.203 C18 J7G 7 J7G C19 C8 C 0 1 N N N 163.348 138.274 51.318 4.114 -0.986 0.135 C19 J7G 8 J7G C20 C9 C 0 1 Y N N 163.545 138.916 52.592 5.512 -0.689 0.052 C20 J7G 9 J7G C21 C10 C 0 1 Y N N 163.016 138.345 53.767 5.942 0.637 -0.012 C21 J7G 10 J7G C22 C11 C 0 1 Y N N 163.185 138.981 55.011 7.305 0.917 -0.093 C22 J7G 11 J7G C23 C12 C 0 1 Y N N 163.888 140.202 55.061 8.230 -0.130 -0.110 C23 J7G 12 J7G C24 C13 C 0 1 Y N N 164.411 140.780 53.892 7.798 -1.440 -0.046 C24 J7G 13 J7G C25 C14 C 0 1 Y N N 164.242 140.133 52.653 6.450 -1.725 0.040 C25 J7G 14 J7G C26 C15 C 0 1 N N N 162.658 138.349 56.287 7.770 2.318 -0.162 C26 J7G 15 J7G N1 N1 N 0 1 N N N 160.606 135.134 46.853 -1.676 0.215 0.399 N1 J7G 16 J7G N3 N2 N 0 1 N N N 158.503 134.371 46.534 -3.885 0.903 0.085 N3 J7G 17 J7G O4 O1 O 0 1 N N N 158.955 135.682 48.327 -3.189 -1.110 -0.545 O4 J7G 18 J7G C5 C16 C 0 1 Y N N 157.107 134.136 46.665 -5.199 0.611 -0.282 C5 J7G 19 J7G C6 C17 C 0 1 Y N N 156.345 134.622 47.739 -6.274 1.155 0.419 C6 J7G 20 J7G C7 C18 C 0 1 Y N N 154.976 134.357 47.761 -7.560 0.841 0.024 C7 J7G 21 J7G N8 N3 N 0 1 Y N N 154.390 133.658 46.760 -7.775 0.037 -1.002 N8 J7G 22 J7G C9 C19 C 0 1 Y N N 155.092 133.198 45.701 -6.783 -0.497 -1.689 C9 J7G 23 J7G C10 C20 C 0 1 Y N N 156.465 133.442 45.628 -5.471 -0.228 -1.362 C10 J7G 24 J7G N14 N4 N 0 1 Y N N 164.003 137.191 48.095 1.167 -2.795 0.353 N14 J7G 25 J7G CL7 CL1 CL 0 0 N N N 154.001 134.913 49.097 -8.909 1.510 0.887 CL7 J7G 26 J7G O27 O2 O 0 1 N N N 162.633 139.064 57.426 9.087 2.587 -0.240 O27 J7G 27 J7G O28 O3 O 0 1 N N N 162.276 137.184 56.271 6.964 3.226 -0.148 O28 J7G 28 J7G H1 H1 H 0 1 N N N 160.995 136.348 49.315 0.966 0.540 0.244 H1 J7G 29 J7G H2 H2 H 0 1 N N N 164.812 136.747 46.186 -0.395 -4.154 0.484 H2 J7G 30 J7G H3 H3 H 0 1 N N N 162.779 135.501 45.472 -2.129 -2.413 0.511 H3 J7G 31 J7G H4 H4 H 0 1 N N N 162.476 137.411 53.712 5.223 1.442 0.001 H4 J7G 32 J7G H5 H5 H 0 1 N N N 164.026 140.699 56.010 9.287 0.086 -0.173 H5 J7G 33 J7G H6 H6 H 0 1 N N N 164.942 141.719 53.944 8.518 -2.244 -0.060 H6 J7G 34 J7G H7 H7 H 0 1 N N N 164.647 140.571 51.753 6.119 -2.752 0.094 H7 J7G 35 J7G H8 H8 H 0 1 N N N 160.773 134.565 46.047 -1.446 1.098 0.726 H8 J7G 36 J7G H9 H9 H 0 1 N N N 158.943 133.906 45.766 -3.661 1.782 0.428 H9 J7G 37 J7G H10 H10 H 0 1 N N N 156.809 135.189 48.532 -6.104 1.812 1.259 H10 J7G 38 J7G H11 H11 H 0 1 N N N 154.595 132.646 44.917 -7.002 -1.149 -2.522 H11 J7G 39 J7G H12 H12 H 0 1 N N N 157.031 133.097 44.775 -4.664 -0.668 -1.929 H12 J7G 40 J7G H13 H13 H 0 1 N N N 162.293 138.526 58.131 9.344 3.518 -0.283 H13 J7G 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 J7G C10 C9 DOUB Y N 1 J7G C10 C5 SING Y N 2 J7G C9 N8 SING Y N 3 J7G C16 C15 DOUB Y N 4 J7G C16 C11 SING Y N 5 J7G N3 C5 SING N N 6 J7G N3 C2 SING N N 7 J7G C5 C6 DOUB Y N 8 J7G N8 C7 DOUB Y N 9 J7G N1 C2 SING N N 10 J7G N1 C11 SING N N 11 J7G C15 N14 SING Y N 12 J7G C2 O4 DOUB N N 13 J7G C11 C12 DOUB Y N 14 J7G C6 C7 SING Y N 15 J7G C7 CL7 SING N N 16 J7G N14 C13 DOUB Y N 17 J7G C12 C13 SING Y N 18 J7G C13 C18 SING N N 19 J7G C18 C19 TRIP N N 20 J7G C19 C20 SING N N 21 J7G C20 C25 DOUB Y N 22 J7G C20 C21 SING Y N 23 J7G C25 C24 SING Y N 24 J7G C21 C22 DOUB Y N 25 J7G C24 C23 DOUB Y N 26 J7G C22 C23 SING Y N 27 J7G C22 C26 SING N N 28 J7G O28 C26 DOUB N N 29 J7G C26 O27 SING N N 30 J7G C12 H1 SING N N 31 J7G C15 H2 SING N N 32 J7G C16 H3 SING N N 33 J7G C21 H4 SING N N 34 J7G C23 H5 SING N N 35 J7G C24 H6 SING N N 36 J7G C25 H7 SING N N 37 J7G N1 H8 SING N N 38 J7G N3 H9 SING N N 39 J7G C6 H10 SING N N 40 J7G C9 H11 SING N N 41 J7G C10 H12 SING N N 42 J7G O27 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 J7G SMILES ACDLabs 12.01 "C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3" J7G InChI InChI 1.03 "InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)" J7G InChIKey InChI 1.03 ATBXCKLXXDLBAC-UHFFFAOYSA-N J7G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2" J7G SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2" J7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl" J7G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl" # 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 J7G "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid" J7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[4-[(2-chloranylpyridin-4-yl)carbamoylamino]pyridin-2-yl]ethynyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J7G "Create component" 2018-08-20 RCSB J7G "Initial release" 2018-10-31 RCSB #