data_M3J # _chem_comp.id M3J _chem_comp.name "6-bromo-N~2~-phenylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Br N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-20 _chem_comp.pdbx_modified_date 2020-03-20 _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 315.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3J _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 6OBA _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 M3J C10 C1 C 0 1 Y N N -2.465 -7.805 33.650 5.189 1.526 -0.706 C10 M3J 1 M3J N12 N1 N 0 1 Y N N -3.870 -7.049 37.562 0.781 -1.732 -0.121 N12 M3J 2 M3J C13 C2 C 0 1 Y N N -3.808 -7.632 38.789 -0.479 -1.273 -0.091 C13 M3J 3 M3J C15 C3 C 0 1 Y N N -4.097 -9.582 40.217 -2.843 -1.611 -0.164 C15 M3J 4 M3J C02 C4 C 0 1 Y N N -3.057 -5.524 39.638 0.439 0.966 0.169 C02 M3J 5 M3J C04 C5 C 0 1 Y N N -3.541 -5.778 37.390 1.799 -0.900 -0.014 C04 M3J 6 M3J C06 C6 C 0 1 Y N N -3.503 -6.018 34.873 4.183 -0.550 -0.054 C06 M3J 7 M3J C07 C7 C 0 1 Y N N -4.349 -5.779 33.804 5.359 -0.916 0.588 C07 M3J 8 M3J C08 C8 C 0 1 Y N N -4.254 -6.550 32.658 6.439 -0.056 0.590 C08 M3J 9 M3J C09 C9 C 0 1 Y N N -3.313 -7.563 32.582 6.357 1.161 -0.061 C09 M3J 10 M3J C11 C10 C 0 1 Y N N -2.561 -7.032 34.795 4.101 0.676 -0.702 C11 M3J 11 M3J C14 C11 C 0 1 Y N N -4.164 -9.003 38.958 -1.582 -2.129 -0.201 C14 M3J 12 M3J C16 C12 C 0 1 Y N N -3.682 -8.819 41.311 -3.052 -0.243 -0.018 C16 M3J 13 M3J C18 C13 C 0 1 Y N N -3.335 -7.483 41.149 -1.999 0.619 0.092 C18 M3J 14 M3J C19 C14 C 0 1 Y N N -3.402 -6.889 39.858 -0.693 0.119 0.058 C19 M3J 15 M3J N01 N2 N 0 1 N N N -2.619 -4.689 40.742 0.291 2.328 0.315 N01 M3J 16 M3J N03 N3 N 0 1 Y N N -3.139 -5.024 38.412 1.642 0.414 0.128 N03 M3J 17 M3J N05 N4 N 0 1 N N N -3.618 -5.195 36.065 3.083 -1.414 -0.049 N05 M3J 18 M3J BR1 BR1 BR 0 0 N N N -3.587 -9.629 43.068 -4.818 0.432 0.029 BR1 M3J 19 M3J H1 H1 H 0 1 N N N -1.731 -8.595 33.590 5.126 2.480 -1.209 H1 M3J 20 M3J H2 H2 H 0 1 N N N -4.365 -10.620 40.351 -3.692 -2.273 -0.249 H2 M3J 21 M3J H3 H3 H 0 1 N N N -5.084 -4.990 33.864 5.425 -1.869 1.092 H3 M3J 22 M3J H4 H4 H 0 1 N N N -4.913 -6.361 31.824 7.354 -0.340 1.089 H4 M3J 23 M3J H5 H5 H 0 1 N N N -3.240 -8.165 31.689 7.206 1.828 -0.065 H5 M3J 24 M3J H6 H6 H 0 1 N N N -1.901 -7.220 35.629 3.188 0.963 -1.202 H6 M3J 25 M3J H7 H7 H 0 1 N N N -4.485 -9.588 38.109 -1.435 -3.193 -0.316 H7 M3J 26 M3J H8 H8 H 0 1 N N N -3.016 -6.898 41.999 -2.173 1.679 0.204 H8 M3J 27 M3J H9 H9 H 0 1 N N N -2.420 -3.769 40.406 -0.597 2.720 0.343 H9 M3J 28 M3J H10 H10 H 0 1 N N N -3.342 -4.642 41.432 1.074 2.896 0.390 H10 M3J 29 M3J H11 H11 H 0 1 N N N -3.753 -4.209 35.970 3.221 -2.374 -0.070 H11 M3J 30 # # 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 M3J C09 C08 DOUB Y N 1 M3J C09 C10 SING Y N 2 M3J C08 C07 SING Y N 3 M3J C10 C11 DOUB Y N 4 M3J C07 C06 DOUB Y N 5 M3J C11 C06 SING Y N 6 M3J C06 N05 SING N N 7 M3J N05 C04 SING N N 8 M3J C04 N12 DOUB Y N 9 M3J C04 N03 SING Y N 10 M3J N12 C13 SING Y N 11 M3J N03 C02 DOUB Y N 12 M3J C13 C14 DOUB Y N 13 M3J C13 C19 SING Y N 14 M3J C14 C15 SING Y N 15 M3J C02 C19 SING Y N 16 M3J C02 N01 SING N N 17 M3J C19 C18 DOUB Y N 18 M3J C15 C16 DOUB Y N 19 M3J C18 C16 SING Y N 20 M3J C16 BR1 SING N N 21 M3J C10 H1 SING N N 22 M3J C15 H2 SING N N 23 M3J C07 H3 SING N N 24 M3J C08 H4 SING N N 25 M3J C09 H5 SING N N 26 M3J C11 H6 SING N N 27 M3J C14 H7 SING N N 28 M3J C18 H8 SING N N 29 M3J N01 H9 SING N N 30 M3J N01 H10 SING N N 31 M3J N05 H11 SING N N 32 # # 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 M3J SMILES ACDLabs 12.01 "c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3" M3J InChI InChI 1.03 "InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)" M3J InChIKey InChI 1.03 MPGNABXYXOGUGH-UHFFFAOYSA-N M3J SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13" M3J SMILES CACTVS 3.385 "Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13" M3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br" M3J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br" # # 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 M3J "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-N~2~-phenylquinazoline-2,4-diamine" M3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-bromanyl-~{N}2-phenyl-quinazoline-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 M3J "Create component" 2019-03-20 RCSB M3J "Initial release" 2020-03-25 RCSB ##