data_0X5 # _chem_comp.id 0X5 _chem_comp.name "2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-27 _chem_comp.pdbx_modified_date 2013-06-14 _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 350.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0X5 _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 4GIH _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 0X5 C4 C4 C 0 1 Y N N -6.768 -6.029 -15.496 3.040 -0.183 -0.209 C4 DRG 1 0X5 C5 C5 C 0 1 Y N N -7.363 -4.756 -15.587 3.928 0.775 -0.706 C5 DRG 2 0X5 C6 C6 C 0 1 Y N N -6.592 -3.626 -15.825 5.280 0.497 -0.759 C6 DRG 3 0X5 C11 C11 C 0 1 Y N N -8.762 -9.186 -16.028 -0.316 0.838 1.060 C11 DRG 4 0X5 C8 C8 C 0 1 N N N -7.648 -7.169 -15.163 1.594 0.106 -0.149 C8 DRG 5 0X5 C12 C12 C 0 1 Y N N -9.576 -9.514 -14.923 -0.856 1.841 1.865 C12 DRG 6 0X5 C13 C13 C 0 1 Y N N -10.448 -10.596 -15.033 -2.226 1.975 1.946 C13 DRG 7 0X5 C3 C3 C 0 1 Y N N -5.379 -6.153 -15.688 3.528 -1.419 0.223 C3 DRG 8 0X5 C1 C1 C 0 1 Y N N -5.225 -3.757 -16.003 5.755 -0.727 -0.324 C1 DRG 9 0X5 C2 C2 C 0 1 Y N N -4.622 -5.012 -15.935 4.882 -1.683 0.163 C2 DRG 10 0X5 CL1 CL1 CL 0 0 N N N -9.078 -4.602 -15.447 3.334 2.312 -1.253 CL1 DRG 11 0X5 O9 O9 O 0 1 N N N -8.140 -7.216 -14.031 0.879 -0.166 -1.094 O9 DRG 12 0X5 N10 N10 N 0 1 N N N -7.915 -8.078 -16.116 1.065 0.673 0.954 N10 DRG 13 0X5 N14 N14 N 0 1 Y N N -10.484 -11.323 -16.149 -3.027 1.168 1.275 N14 DRG 14 0X5 C15 C15 C 0 1 Y N N -9.728 -11.061 -17.216 -2.556 0.203 0.499 C15 DRG 15 0X5 C16 C16 C 0 1 Y N N -8.864 -9.963 -17.181 -1.189 0.002 0.370 C16 DRG 16 0X5 N17 N17 N 0 1 N N N -9.832 -11.877 -18.364 -3.443 -0.627 -0.186 N17 DRG 17 0X5 C18 C18 C 0 1 N N N -8.875 -11.980 -19.336 -4.766 -0.376 -0.147 C18 DRG 18 0X5 O19 O19 O 0 1 N N N -7.842 -11.339 -19.271 -5.194 0.515 0.556 O19 DRG 19 0X5 C20 C20 C 0 1 N N N -9.094 -12.903 -20.528 -5.714 -1.202 -0.978 C20 DRG 20 0X5 C21 C21 C 0 1 N N N -8.448 -12.543 -21.873 -7.205 -0.867 -0.892 C21 DRG 21 0X5 C22 C22 C 0 1 N N N -7.900 -13.709 -21.055 -6.411 -0.511 -2.151 C22 DRG 22 0X5 CL2 CL2 CL 0 0 N N N -4.581 -7.696 -15.677 2.434 -2.620 0.836 CL2 DRG 23 0X5 H1 H1 H 0 1 N N N -7.055 -2.652 -15.871 5.967 1.236 -1.143 H1 DRG 24 0X5 H2 H2 H 0 1 N N N -9.524 -8.938 -14.011 -0.209 2.505 2.419 H2 DRG 25 0X5 H3 H3 H 0 1 N N N -11.099 -10.847 -14.208 -2.650 2.749 2.568 H3 DRG 26 0X5 H4 H4 H 0 1 N N N -4.622 -2.882 -16.196 6.813 -0.939 -0.369 H4 DRG 27 0X5 H5 H5 H 0 1 N N N -3.555 -5.100 -16.076 5.261 -2.636 0.501 H5 DRG 28 0X5 H6 H6 H 0 1 N N N -7.452 -7.946 -16.993 1.645 0.965 1.674 H6 DRG 29 0X5 H7 H7 H 0 1 N N N -8.273 -9.716 -18.050 -0.808 -0.785 -0.263 H7 DRG 30 0X5 H8 H8 H 0 1 N N N -10.665 -12.419 -18.474 -3.107 -1.384 -0.690 H8 DRG 31 0X5 H9 H9 H 0 1 N N N -10.073 -13.401 -20.582 -5.440 -2.250 -1.101 H9 DRG 32 0X5 H10 H10 H 0 1 N N N -7.862 -11.617 -21.971 -7.911 -1.694 -0.959 H10 DRG 33 0X5 H11 H11 H 0 1 N N N -8.988 -12.736 -22.811 -7.499 -0.048 -0.235 H11 DRG 34 0X5 H12 H12 H 0 1 N N N -8.046 -14.742 -21.405 -6.184 0.541 -2.323 H12 DRG 35 0X5 H13 H13 H 0 1 N N N -6.919 -13.623 -20.564 -6.596 -1.104 -3.047 H13 DRG 36 # 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 0X5 C21 C22 SING N N 1 0X5 C21 C20 SING N N 2 0X5 C22 C20 SING N N 3 0X5 C20 C18 SING N N 4 0X5 C18 O19 DOUB N N 5 0X5 C18 N17 SING N N 6 0X5 N17 C15 SING N N 7 0X5 C15 C16 DOUB Y N 8 0X5 C15 N14 SING Y N 9 0X5 C16 C11 SING Y N 10 0X5 N14 C13 DOUB Y N 11 0X5 N10 C11 SING N N 12 0X5 N10 C8 SING N N 13 0X5 C11 C12 DOUB Y N 14 0X5 C1 C2 DOUB Y N 15 0X5 C1 C6 SING Y N 16 0X5 C2 C3 SING Y N 17 0X5 C6 C5 DOUB Y N 18 0X5 C3 CL2 SING N N 19 0X5 C3 C4 DOUB Y N 20 0X5 C5 C4 SING Y N 21 0X5 C5 CL1 SING N N 22 0X5 C4 C8 SING N N 23 0X5 C8 O9 DOUB N N 24 0X5 C13 C12 SING Y N 25 0X5 C6 H1 SING N N 26 0X5 C12 H2 SING N N 27 0X5 C13 H3 SING N N 28 0X5 C1 H4 SING N N 29 0X5 C2 H5 SING N N 30 0X5 N10 H6 SING N N 31 0X5 C16 H7 SING N N 32 0X5 N17 H8 SING N N 33 0X5 C20 H9 SING N N 34 0X5 C21 H10 SING N N 35 0X5 C21 H11 SING N N 36 0X5 C22 H12 SING N N 37 0X5 C22 H13 SING N N 38 # 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 0X5 SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3" 0X5 InChI InChI 1.03 "InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)" 0X5 InChIKey InChI 1.03 IAFNAEGXTKTGHN-UHFFFAOYSA-N 0X5 SMILES_CANONICAL CACTVS 3.370 "Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2" 0X5 SMILES CACTVS 3.370 "Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2" 0X5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl" 0X5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)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 0X5 "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" 0X5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(chloranyl)-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]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 0X5 "Create component" 2012-08-27 RCSB 0X5 "Initial release" 2013-06-19 RCSB #