data_4RO # _chem_comp.id 4RO _chem_comp.name "N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Cl2 F2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-15 _chem_comp.pdbx_modified_date 2016-04-29 _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 386.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RO _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 4ZT4 _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 4RO C4 C1 C 0 1 Y N N -41.453 14.783 7.245 -4.578 1.192 -0.590 C4 4RO 1 4RO C2 C2 C 0 1 N N N -41.623 12.274 7.361 -2.566 -0.010 -1.468 C2 4RO 2 4RO C3 C3 C 0 1 Y N N -40.812 13.550 7.308 -3.946 -0.007 -0.862 C3 4RO 3 4RO C1 C4 C 0 1 N N N -42.843 12.455 9.489 -0.200 -0.007 -0.952 C1 4RO 4 4RO C7 C5 C 0 1 Y N N -38.697 14.696 7.272 -5.845 -1.200 -0.021 C7 4RO 5 4RO C8 C6 C 0 1 Y N N -39.415 13.513 7.328 -4.578 -1.202 -0.578 C8 4RO 6 4RO C11 C7 C 0 1 Y N N -44.593 15.672 14.501 6.720 0.002 0.712 C11 4RO 7 4RO C15 C8 C 0 1 Y N N -43.274 16.034 14.484 6.474 -0.006 -0.673 C15 4RO 8 4RO C14 C9 C 0 1 Y N N -42.906 17.169 15.206 7.544 -0.010 -1.555 C14 4RO 9 4RO C12 C10 C 0 1 Y N N -45.199 17.387 15.850 9.000 -0.000 0.343 C12 4RO 10 4RO CL1 CL1 CL 0 0 N N N -36.939 14.637 7.279 -6.639 -2.702 0.336 CL1 4RO 11 4RO C6 C11 C 0 1 Y N N -39.325 15.926 7.215 -6.474 -0.001 0.261 C6 4RO 12 4RO C5 C12 C 0 1 Y N N -40.706 15.941 7.218 -5.843 1.195 -0.028 C5 4RO 13 4RO CL CL2 CL 0 0 N N N -41.529 17.466 7.266 -6.631 2.701 0.326 CL 4RO 14 4RO N N1 N 0 1 N N N -42.934 12.394 8.028 -1.561 -0.004 -0.398 N 4RO 15 4RO C C13 C 0 1 N N N -44.298 12.642 10.169 0.817 -0.001 0.191 C 4RO 16 4RO F F1 F 0 1 N N N -45.219 11.738 9.686 0.634 1.145 0.971 F 4RO 17 4RO F1 F2 F 0 1 N N N -44.851 13.872 9.895 0.634 -1.140 0.983 F1 4RO 18 4RO C9 C14 C 0 1 N N N -44.090 12.449 11.719 2.233 -0.004 -0.387 C9 4RO 19 4RO N1 N2 N 0 1 N N N -43.140 13.382 12.304 3.207 0.001 0.707 N1 4RO 20 4RO C10 C15 C 0 1 Y N N -43.461 14.341 13.179 4.556 0.000 0.428 C10 4RO 21 4RO N4 N3 N 0 1 Y N N -42.555 15.186 13.644 5.098 -0.006 -0.824 N4 4RO 22 4RO N2 N4 N 0 1 Y N N -44.698 14.589 13.666 5.511 0.010 1.327 N2 4RO 23 4RO C13 C16 C 0 1 Y N N -43.894 17.854 15.898 8.827 -0.007 -1.031 C13 4RO 24 4RO N3 N5 N 0 1 Y N N -45.576 16.299 15.162 7.972 0.004 1.164 N3 4RO 25 4RO H1 H1 H 0 1 N N N -42.532 14.833 7.217 -4.084 2.126 -0.812 H1 4RO 26 4RO H2 H2 H 0 1 N N N -41.795 11.936 6.328 -2.440 -0.903 -2.080 H2 4RO 27 4RO H3 H3 H 0 1 N N N -41.034 11.518 7.900 -2.440 0.877 -2.089 H3 4RO 28 4RO H4 H4 H 0 1 N N N -42.394 11.521 9.858 -0.058 -0.900 -1.561 H4 4RO 29 4RO H5 H5 H 0 1 N N N -42.205 13.305 9.772 -0.058 0.880 -1.570 H5 4RO 30 4RO H6 H6 H 0 1 N N N -38.898 12.567 7.387 -4.083 -2.139 -0.790 H6 4RO 31 4RO H7 H7 H 0 1 N N N -41.880 17.505 15.226 7.381 -0.016 -2.623 H7 4RO 32 4RO H8 H8 H 0 1 N N N -45.955 17.930 16.398 10.001 0.001 0.749 H8 4RO 33 4RO H9 H9 H 0 1 N N N -38.756 16.843 7.170 -7.461 0.001 0.700 H9 4RO 34 4RO H10 H10 H 0 1 N N N -43.379 13.229 7.703 -1.697 0.780 0.222 H10 4RO 35 4RO H12 H12 H 0 1 N N N -45.061 12.583 12.219 2.376 -0.897 -0.996 H12 4RO 36 4RO H13 H13 H 0 1 N N N -43.725 11.426 11.895 2.376 0.883 -1.005 H13 4RO 37 4RO H14 H14 H 0 1 N N N -42.456 12.816 12.764 2.902 0.006 1.628 H14 4RO 38 4RO H15 H15 H 0 1 N N N -41.577 15.210 13.439 4.610 -0.014 -1.662 H15 4RO 39 4RO H17 H17 H 0 1 N N N -43.650 18.739 16.467 9.684 -0.011 -1.688 H17 4RO 40 # 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 4RO C6 C5 DOUB Y N 1 4RO C6 C7 SING Y N 2 4RO C5 C4 SING Y N 3 4RO C5 CL SING N N 4 4RO C4 C3 DOUB Y N 5 4RO C7 CL1 SING N N 6 4RO C7 C8 DOUB Y N 7 4RO C3 C8 SING Y N 8 4RO C3 C2 SING N N 9 4RO C2 N SING N N 10 4RO N C1 SING N N 11 4RO C1 C SING N N 12 4RO F C SING N N 13 4RO F1 C SING N N 14 4RO C C9 SING N N 15 4RO C9 N1 SING N N 16 4RO N1 C10 SING N N 17 4RO C10 N4 SING Y N 18 4RO C10 N2 DOUB Y N 19 4RO N4 C15 SING Y N 20 4RO N2 C11 SING Y N 21 4RO C15 C11 DOUB Y N 22 4RO C15 C14 SING Y N 23 4RO C11 N3 SING Y N 24 4RO N3 C12 DOUB Y N 25 4RO C14 C13 DOUB Y N 26 4RO C12 C13 SING Y N 27 4RO C4 H1 SING N N 28 4RO C2 H2 SING N N 29 4RO C2 H3 SING N N 30 4RO C1 H4 SING N N 31 4RO C1 H5 SING N N 32 4RO C8 H6 SING N N 33 4RO C14 H7 SING N N 34 4RO C12 H8 SING N N 35 4RO C6 H9 SING N N 36 4RO N H10 SING N N 37 4RO C9 H12 SING N N 38 4RO C9 H13 SING N N 39 4RO N1 H14 SING N N 40 4RO N4 H15 SING N N 41 4RO C13 H17 SING N N 42 # 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 4RO SMILES ACDLabs 12.01 "c3c(CNCC(CNc2nc1c(nccc1)n2)(F)F)cc(Cl)cc3Cl" 4RO InChI InChI 1.03 "InChI=1S/C16H15Cl2F2N5/c17-11-4-10(5-12(18)6-11)7-21-8-16(19,20)9-23-15-24-13-2-1-3-22-14(13)25-15/h1-6,21H,7-9H2,(H2,22,23,24,25)" 4RO InChIKey InChI 1.03 MEIIHMGWEAIZIU-UHFFFAOYSA-N 4RO SMILES_CANONICAL CACTVS 3.385 "FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2" 4RO SMILES CACTVS 3.385 "FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2" 4RO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl)Cl)(F)F" 4RO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl)Cl)(F)F" # 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 4RO "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine" 4RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[3,5-bis(chloranyl)phenyl]methyl]-2,2-bis(fluoranyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4RO "Create component" 2015-05-15 RCSB 4RO "Initial release" 2016-05-04 RCSB #