data_3BJ # _chem_comp.id 3BJ _chem_comp.name "N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Cl2 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-17 _chem_comp.pdbx_modified_date 2015-07-24 _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 471.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BJ _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 4QRD _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 3BJ C1 C1 C 0 1 Y N N -2.207 -7.420 -19.346 5.456 -1.136 -0.853 C1 3BJ 1 3BJ C3 C3 C 0 1 Y N N -0.561 -8.686 -18.064 6.520 -1.751 1.232 C3 3BJ 2 3BJ C4 C4 C 0 1 Y N N -1.513 -9.065 -17.108 7.680 -1.997 0.554 C4 3BJ 3 3BJ C5 C5 C 0 1 Y N N -2.820 -8.621 -17.286 7.749 -1.819 -0.820 C5 3BJ 4 3BJ C6 C6 C 0 1 Y N N -3.188 -7.811 -18.391 6.644 -1.390 -1.525 C6 3BJ 5 3BJ N7 N7 N 0 1 Y N N -2.224 -6.652 -20.468 4.201 -0.714 -1.245 N7 3BJ 6 3BJ C8 C8 C 0 1 Y N N -0.994 -6.604 -21.025 3.428 -0.650 -0.127 C8 3BJ 7 3BJ C12 C12 C 0 1 Y N N 1.073 -4.386 -21.200 -0.245 -1.289 -0.151 C12 3BJ 8 3BJ C14 C14 C 0 1 Y N N 0.218 -2.460 -20.187 -2.342 -2.240 -0.201 C14 3BJ 9 3BJ C16 C16 C 0 1 Y N N 2.464 -2.944 -20.064 -2.118 0.049 -0.087 C16 3BJ 10 3BJ C19 C19 C 0 1 N N N -0.678 -0.468 -19.142 -2.834 -4.287 0.841 C19 3BJ 11 3BJ C10 C10 C 0 1 N N N -0.538 -5.853 -22.293 1.981 -0.233 -0.102 C10 3BJ 12 3BJ C20 C20 C 0 1 N N N -2.015 0.243 -18.993 -3.703 -5.540 0.706 C20 3BJ 13 3BJ C22 C22 C 0 1 N N N -3.322 -1.222 -20.345 -5.420 -4.257 -0.365 C22 3BJ 14 3BJ C23 C23 C 0 1 N N N -2.137 -2.169 -20.538 -4.568 -2.991 -0.241 C23 3BJ 15 3BJ C25 C25 C 0 1 Y N N 4.733 -3.396 -19.507 -1.881 2.434 0.157 C25 3BJ 16 3BJ C26 C26 C 0 1 Y N N 5.104 -4.226 -20.580 -0.642 2.310 0.773 C26 3BJ 17 3BJ C27 C27 C 0 1 Y N N 6.271 -4.991 -20.480 0.156 3.424 0.946 C27 3BJ 18 3BJ C28 C28 C 0 1 Y N N 7.047 -4.927 -19.315 -0.277 4.663 0.506 C28 3BJ 19 3BJ CL2 CL2 CL 0 0 N N N 5.038 -2.302 -16.976 -3.861 3.838 -1.054 CL2 3BJ 20 3BJ C30 C30 C 0 1 Y N N 5.513 -3.345 -18.365 -2.314 3.678 -0.284 C30 3BJ 21 3BJ C29 C29 C 0 1 Y N N 6.677 -4.116 -18.265 -1.511 4.790 -0.108 C29 3BJ 22 3BJ CL1 CL1 CL 0 0 N N N 8.553 -5.882 -19.152 0.729 6.060 0.725 CL1 3BJ 23 3BJ N24 N24 N 0 1 N N N 3.654 -2.587 -19.584 -2.689 1.305 -0.025 N24 3BJ 24 3BJ N17 N17 N 0 1 Y N N 2.304 -4.073 -20.792 -0.795 -0.080 -0.092 N17 3BJ 25 3BJ N13 N13 N 0 1 Y N N 0.045 -3.588 -20.889 -1.019 -2.369 -0.206 N13 3BJ 26 3BJ N18 N18 N 0 1 N N N -0.890 -1.673 -19.937 -3.145 -3.361 -0.258 N18 3BJ 27 3BJ O21 O21 O 0 1 N N N -2.822 0.097 -20.150 -5.082 -5.159 0.693 O21 3BJ 28 3BJ N15 N15 N 0 1 Y N N 1.438 -2.132 -19.768 -2.891 -1.031 -0.142 N15 3BJ 29 3BJ N11 N11 N 0 1 N N N 0.823 -5.468 -21.932 1.128 -1.423 -0.162 N11 3BJ 30 3BJ C2 C2 C 0 1 Y N N -0.902 -7.858 -19.170 5.387 -1.316 0.539 C2 3BJ 31 3BJ N9 N9 N 0 1 Y N N -0.202 -7.355 -20.207 4.121 -1.002 0.916 N9 3BJ 32 3BJ H1 H1 H 0 1 N N N 0.457 -9.031 -17.959 6.478 -1.893 2.302 H1 3BJ 33 3BJ H2 H2 H 0 1 N N N -1.242 -9.680 -16.263 8.553 -2.333 1.094 H2 3BJ 34 3BJ H3 H3 H 0 1 N N N -3.573 -8.900 -16.564 8.673 -2.017 -1.341 H3 3BJ 35 3BJ H4 H4 H 0 1 N N N -4.213 -7.491 -18.508 6.702 -1.254 -2.595 H4 3BJ 36 3BJ H5 H5 H 0 1 N N N -3.033 -6.188 -20.830 3.922 -0.502 -2.150 H5 3BJ 37 3BJ H6 H6 H 0 1 N N N -0.288 -0.740 -18.150 -3.040 -3.802 1.795 H6 3BJ 38 3BJ H7 H7 H 0 1 N N N 0.040 0.192 -19.650 -1.782 -4.567 0.795 H7 3BJ 39 3BJ H8 H8 H 0 1 N N N -1.167 -4.971 -22.485 1.776 0.314 0.819 H8 3BJ 40 3BJ H9 H9 H 0 1 N N N -0.549 -6.511 -23.175 1.772 0.408 -0.959 H9 3BJ 41 3BJ H10 H10 H 0 1 N N N -1.831 1.314 -18.820 -3.459 -6.054 -0.224 H10 3BJ 42 3BJ H11 H11 H 0 1 N N N -2.550 -0.181 -18.130 -3.517 -6.205 1.549 H11 3BJ 43 3BJ H12 H12 H 0 1 N N N -3.965 -1.246 -21.237 -6.475 -3.994 -0.295 H12 3BJ 44 3BJ H13 H13 H 0 1 N N N -3.904 -1.532 -19.465 -5.226 -4.734 -1.325 H13 3BJ 45 3BJ H14 H14 H 0 1 N N N -2.385 -3.137 -20.078 -4.781 -2.326 -1.077 H14 3BJ 46 3BJ H15 H15 H 0 1 N N N -1.973 -2.307 -21.617 -4.801 -2.486 0.696 H15 3BJ 47 3BJ H16 H16 H 0 1 N N N 4.495 -4.272 -21.471 -0.304 1.344 1.117 H16 3BJ 48 3BJ H17 H17 H 0 1 N N N 6.573 -5.629 -21.298 1.119 3.328 1.425 H17 3BJ 49 3BJ H18 H18 H 0 1 N N N 7.281 -4.075 -17.371 -1.846 5.757 -0.450 H18 3BJ 50 3BJ H19 H19 H 0 1 N N N 3.757 -1.648 -19.255 -3.651 1.406 -0.107 H19 3BJ 51 3BJ H20 H20 H 0 1 N N N 1.211 -6.242 -21.431 1.529 -2.304 -0.209 H20 3BJ 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 3BJ C10 N11 SING N N 1 3BJ C10 C8 SING N N 2 3BJ N11 C12 SING N N 3 3BJ C12 N13 DOUB Y N 4 3BJ C12 N17 SING Y N 5 3BJ C8 N7 SING Y N 6 3BJ C8 N9 DOUB Y N 7 3BJ N13 C14 SING Y N 8 3BJ N17 C16 DOUB Y N 9 3BJ C26 C27 DOUB Y N 10 3BJ C26 C25 SING Y N 11 3BJ C23 C22 SING N N 12 3BJ C23 N18 SING N N 13 3BJ C27 C28 SING Y N 14 3BJ N7 C1 SING Y N 15 3BJ C22 O21 SING N N 16 3BJ N9 C2 SING Y N 17 3BJ C14 N18 SING N N 18 3BJ C14 N15 DOUB Y N 19 3BJ O21 C20 SING N N 20 3BJ C16 N15 SING Y N 21 3BJ C16 N24 SING N N 22 3BJ N18 C19 SING N N 23 3BJ N24 C25 SING N N 24 3BJ C25 C30 DOUB Y N 25 3BJ C1 C2 DOUB Y N 26 3BJ C1 C6 SING Y N 27 3BJ C28 CL1 SING N N 28 3BJ C28 C29 DOUB Y N 29 3BJ C2 C3 SING Y N 30 3BJ C19 C20 SING N N 31 3BJ C6 C5 DOUB Y N 32 3BJ C30 C29 SING Y N 33 3BJ C30 CL2 SING N N 34 3BJ C3 C4 DOUB Y N 35 3BJ C5 C4 SING Y N 36 3BJ C3 H1 SING N N 37 3BJ C4 H2 SING N N 38 3BJ C5 H3 SING N N 39 3BJ C6 H4 SING N N 40 3BJ N7 H5 SING N N 41 3BJ C19 H6 SING N N 42 3BJ C19 H7 SING N N 43 3BJ C10 H8 SING N N 44 3BJ C10 H9 SING N N 45 3BJ C20 H10 SING N N 46 3BJ C20 H11 SING N N 47 3BJ C22 H12 SING N N 48 3BJ C22 H13 SING N N 49 3BJ C23 H14 SING N N 50 3BJ C23 H15 SING N N 51 3BJ C26 H16 SING N N 52 3BJ C27 H17 SING N N 53 3BJ C29 H18 SING N N 54 3BJ N24 H19 SING N N 55 3BJ N11 H20 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 3BJ SMILES ACDLabs 12.01 "Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5" 3BJ InChI InChI 1.03 "InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)" 3BJ InChIKey InChI 1.03 PFJXETPWVKVWSZ-UHFFFAOYSA-N 3BJ SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1" 3BJ SMILES CACTVS 3.385 "Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1" 3BJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5Cl)Cl" 3BJ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5Cl)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 3BJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine" 3BJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N2-(1H-benzimidazol-2-ylmethyl)-N4-(2,4-dichlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-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 3BJ "Create component" 2014-07-17 RCSB 3BJ "Initial release" 2015-07-29 RCSB #