data_1M1 # _chem_comp.id 1M1 _chem_comp.name "(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-26 _chem_comp.pdbx_modified_date 2013-05-17 _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 298.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1M1 _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 4JV8 _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 1M1 CAS CAS C 0 1 Y N N 23.497 -8.552 -15.940 -0.074 3.147 -0.727 CAS 1M1 1 1M1 CAT CAT C 0 1 Y N N 22.770 -9.533 -16.483 -0.346 4.208 0.123 CAT 1M1 2 1M1 CAU CAU C 0 1 Y N N 23.091 -10.871 -16.497 -0.939 3.938 1.347 CAU 1M1 3 1M1 CAV CAV C 0 1 Y N N 24.207 -11.262 -15.874 -1.237 2.629 1.676 CAV 1M1 4 1M1 NAW NAW N 0 1 Y N N 24.970 -10.282 -15.235 -0.964 1.645 0.843 NAW 1M1 5 1M1 CAR CAR C 0 1 Y N N 24.612 -8.967 -15.295 -0.401 1.864 -0.329 CAR 1M1 6 1M1 CAQ CAQ C 0 1 N N R 25.368 -7.839 -14.620 -0.116 0.704 -1.248 CAQ 1M1 7 1M1 NAE NAE N 0 1 Y N N 24.698 -7.475 -13.345 0.695 -0.292 -0.542 NAE 1M1 8 1M1 CAD CAD C 0 1 Y N N 23.502 -6.803 -13.166 2.041 -0.375 -0.367 CAD 1M1 9 1M1 CAI CAI C 0 1 Y N N 22.668 -6.131 -14.122 3.104 0.412 -0.799 CAI 1M1 10 1M1 CAH CAH C 0 1 Y N N 21.502 -5.569 -13.640 4.375 0.018 -0.416 CAH 1M1 11 1M1 CAG CAG C 0 1 Y N N 21.194 -5.603 -12.264 4.593 -1.106 0.362 CAG 1M1 12 1M1 CAF CAF C 0 1 Y N N 22.048 -6.287 -11.343 3.564 -1.901 0.801 CAF 1M1 13 1M1 CAC CAC C 0 1 Y N N 23.182 -6.915 -11.878 2.266 -1.529 0.428 CAC 1M1 14 1M1 NAB NAB N 0 1 Y N N 24.180 -7.581 -11.197 1.067 -2.085 0.683 NAB 1M1 15 1M1 CAA CAA C 0 1 Y N N 25.043 -8.014 -12.118 0.132 -1.377 0.112 CAA 1M1 16 1M1 CAJ CAJ C 0 1 Y N N 26.277 -8.699 -11.967 -1.328 -1.592 0.072 CAJ 1M1 17 1M1 CAK CAK C 0 1 Y N N 26.665 -9.173 -10.687 -1.972 -2.533 0.859 CAK 1M1 18 1M1 CAL CAL C 0 1 Y N N 27.955 -9.739 -10.626 -3.346 -2.663 0.777 CAL 1M1 19 1M1 CAM CAM C 0 1 Y N N 28.830 -9.841 -11.735 -4.071 -1.863 -0.089 CAM 1M1 20 1M1 CAN CAN C 0 1 Y N N 28.418 -9.301 -12.928 -3.437 -0.934 -0.892 CAN 1M1 21 1M1 CAO CAO C 0 1 Y N N 27.158 -8.695 -13.037 -2.060 -0.796 -0.831 CAO 1M1 22 1M1 NAP NAP N 0 1 N N N 26.787 -8.152 -14.321 -1.382 0.087 -1.666 NAP 1M1 23 1M1 H1 H1 H 0 1 N N N 23.217 -7.511 -16.010 0.383 3.320 -1.690 H1 1M1 24 1M1 H2 H2 H 0 1 N N N 21.842 -9.248 -16.956 -0.101 5.221 -0.161 H2 1M1 25 1M1 H3 H3 H 0 1 N N N 22.457 -11.587 -16.999 -1.164 4.740 2.034 H3 1M1 26 1M1 H4 H4 H 0 1 N N N 24.508 -12.299 -15.865 -1.699 2.410 2.628 H4 1M1 27 1M1 H5 H5 H 0 1 N N N 25.339 -6.965 -15.287 0.424 1.059 -2.126 H5 1M1 28 1M1 H6 H6 H 0 1 N N N 22.939 -6.068 -15.166 2.944 1.291 -1.407 H6 1M1 29 1M1 H7 H7 H 0 1 N N N 20.816 -5.096 -14.327 5.223 0.606 -0.734 H7 1M1 30 1M1 H8 H8 H 0 1 N N N 20.305 -5.108 -11.902 5.606 -1.366 0.632 H8 1M1 31 1M1 H9 H9 H 0 1 N N N 21.830 -6.318 -10.286 3.747 -2.776 1.407 H9 1M1 32 1M1 H10 H10 H 0 1 N N N 26.020 -9.105 -9.823 -1.405 -3.161 1.531 H10 1M1 33 1M1 H11 H11 H 0 1 N N N 28.297 -10.118 -9.674 -3.855 -3.392 1.390 H11 1M1 34 1M1 H12 H12 H 0 1 N N N 29.790 -10.328 -11.645 -5.146 -1.966 -0.138 H12 1M1 35 1M1 H13 H13 H 0 1 N N N 29.069 -9.343 -13.789 -4.013 -0.317 -1.566 H13 1M1 36 1M1 H14 H14 H 0 1 N N N 27.087 -8.812 -15.010 -1.750 0.299 -2.538 H14 1M1 37 # 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 1M1 CAU CAT DOUB Y N 1 1M1 CAU CAV SING Y N 2 1M1 CAT CAS SING Y N 3 1M1 CAS CAR DOUB Y N 4 1M1 CAV NAW DOUB Y N 5 1M1 CAR NAW SING Y N 6 1M1 CAR CAQ SING N N 7 1M1 CAQ NAP SING N N 8 1M1 CAQ NAE SING N N 9 1M1 NAP CAO SING N N 10 1M1 CAI CAH DOUB Y N 11 1M1 CAI CAD SING Y N 12 1M1 CAH CAG SING Y N 13 1M1 NAE CAD SING Y N 14 1M1 NAE CAA SING Y N 15 1M1 CAD CAC DOUB Y N 16 1M1 CAO CAN DOUB Y N 17 1M1 CAO CAJ SING Y N 18 1M1 CAN CAM SING Y N 19 1M1 CAG CAF DOUB Y N 20 1M1 CAA CAJ SING N N 21 1M1 CAA NAB DOUB Y N 22 1M1 CAJ CAK DOUB Y N 23 1M1 CAC CAF SING Y N 24 1M1 CAC NAB SING Y N 25 1M1 CAM CAL DOUB Y N 26 1M1 CAK CAL SING Y N 27 1M1 CAS H1 SING N N 28 1M1 CAT H2 SING N N 29 1M1 CAU H3 SING N N 30 1M1 CAV H4 SING N N 31 1M1 CAQ H5 SING N N 32 1M1 CAI H6 SING N N 33 1M1 CAH H7 SING N N 34 1M1 CAG H8 SING N N 35 1M1 CAF H9 SING N N 36 1M1 CAK H10 SING N N 37 1M1 CAL H11 SING N N 38 1M1 CAM H12 SING N N 39 1M1 CAN H13 SING N N 40 1M1 NAP H14 SING N N 41 # 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 1M1 SMILES ACDLabs 12.01 "n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5" 1M1 InChI InChI 1.03 "InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1" 1M1 InChIKey InChI 1.03 ZMZZAQWHHFSQPH-LJQANCHMSA-N 1M1 SMILES_CANONICAL CACTVS 3.370 "N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccccn5" 1M1 SMILES CACTVS 3.370 "N1[CH](n2c3ccccc3nc2c4ccccc14)c5ccccn5" 1M1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccccn5" 1M1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5" # 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 1M1 "SYSTEMATIC NAME" ACDLabs 12.01 "(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline" 1M1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(6R)-6-pyridin-2-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1M1 "Create component" 2013-03-26 RCSB 1M1 "Initial release" 2013-05-22 RCSB #