data_3M2 # _chem_comp.id 3M2 _chem_comp.name "(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Br2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-07 _chem_comp.pdbx_modified_date 2011-08-19 _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 375.016 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M2 _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 3P3S _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 3M2 CAA CAA C 0 1 N N N -20.910 -16.013 -33.204 -1.810 -0.516 1.509 CAA 3M2 1 3M2 NAB NAB N 0 1 N N N -23.124 -15.438 -31.292 -4.657 -0.393 2.457 NAB 3M2 2 3M2 OAC OAC O 0 1 N N N -20.237 -18.324 -29.169 -4.932 0.612 -2.044 OAC 3M2 3 3M2 OAD OAD O 0 1 N N N -16.228 -18.196 -36.653 3.264 -0.056 0.447 OAD 3M2 4 3M2 BRAE BRAE BR 0 0 N N N -19.134 -18.438 -37.044 2.295 2.822 0.210 BRAE 3M2 5 3M2 BRAF BRAF BR 0 0 N N N -14.315 -18.030 -34.232 2.163 -2.852 -0.056 BRAF 3M2 6 3M2 CAG CAG C 0 1 N N N -18.992 -17.921 -31.721 -1.977 0.157 -1.511 CAG 3M2 7 3M2 CAH CAH C 0 1 Y N N -18.955 -18.099 -34.189 0.080 1.284 -0.686 CAH 3M2 8 3M2 CAI CAI C 0 1 Y N N -16.902 -17.916 -33.018 0.026 -1.136 -0.804 CAI 3M2 9 3M2 NAJ NAJ N 0 1 N N N -21.888 -16.885 -29.859 -5.116 0.149 0.192 NAJ 3M2 10 3M2 CAK CAK C 0 1 Y N N -16.858 -18.144 -35.439 1.993 -0.005 -0.026 CAK 3M2 11 3M2 CAL CAL C 0 1 Y N N -18.311 -17.970 -32.973 -0.604 0.101 -0.993 CAL 3M2 12 3M2 CAM CAM C 0 1 Y N N -18.246 -18.194 -35.395 1.370 1.226 -0.206 CAM 3M2 13 3M2 CAN CAN C 0 1 Y N N -16.188 -18.005 -34.232 1.314 -1.183 -0.318 CAN 3M2 14 3M2 CAO CAO C 0 1 N N N -22.079 -16.234 -31.015 -4.282 -0.156 1.163 CAO 3M2 15 3M2 CAP CAP C 0 1 N N N -20.730 -17.571 -30.021 -4.452 0.322 -0.960 CAP 3M2 16 3M2 CAQ CAQ C 0 1 N N N -20.205 -17.358 -31.289 -3.028 0.093 -0.655 CAQ 3M2 17 3M2 NAR NAR N 0 1 N N N -21.088 -16.530 -31.868 -3.000 -0.206 0.712 NAR 3M2 18 3M2 HAA HAA H 0 1 N N N -20.002 -16.447 -33.648 -2.102 -1.086 2.391 HAA 3M2 19 3M2 HAAA HAAA H 0 0 N N N -21.782 -16.279 -33.819 -1.114 -1.104 0.911 HAAA 3M2 20 3M2 HAAB HAAB H 0 0 N N N -20.811 -14.918 -33.163 -1.329 0.412 1.819 HAAB 3M2 21 3M2 HNAB HNAB H 0 0 N N N -23.838 -15.294 -30.607 -5.592 -0.340 2.709 HNAB 3M2 22 3M2 HNAA HNAA H 0 0 N N N -23.188 -14.989 -32.183 -3.987 -0.614 3.123 HNAA 3M2 23 3M2 HOAD HOAD H 0 0 N N N -15.288 -18.152 -36.524 3.324 -0.107 1.411 HOAD 3M2 24 3M2 HAG HAG H 0 1 N N N -18.458 -18.428 -30.931 -2.150 0.250 -2.573 HAG 3M2 25 3M2 HAH HAH H 0 1 N N N -20.034 -18.127 -34.211 -0.401 2.240 -0.830 HAH 3M2 26 3M2 HAI HAI H 0 1 N N N -16.353 -17.803 -32.095 -0.498 -2.051 -1.040 HAI 3M2 27 # 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 3M2 CAA NAR SING N N 1 3M2 CAA HAA SING N N 2 3M2 CAA HAAA SING N N 3 3M2 CAA HAAB SING N N 4 3M2 NAB CAO SING N N 5 3M2 NAB HNAB SING N N 6 3M2 NAB HNAA SING N N 7 3M2 CAP OAC DOUB N N 8 3M2 OAD CAK SING N N 9 3M2 OAD HOAD SING N N 10 3M2 BRAE CAM SING N Z 11 3M2 CAN BRAF SING N N 12 3M2 CAL CAG SING N N 13 3M2 CAG CAQ DOUB N N 14 3M2 CAG HAG SING N N 15 3M2 CAM CAH DOUB Y N 16 3M2 CAH CAL SING Y N 17 3M2 CAH HAH SING N N 18 3M2 CAN CAI SING Y N 19 3M2 CAI CAL DOUB Y N 20 3M2 CAI HAI SING N N 21 3M2 CAO NAJ DOUB N N 22 3M2 CAP NAJ SING N N 23 3M2 CAK CAM SING Y N 24 3M2 CAK CAN DOUB Y N 25 3M2 NAR CAO SING N N 26 3M2 CAQ CAP SING N N 27 3M2 NAR CAQ SING N N 28 # 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 3M2 SMILES ACDLabs 12.01 "O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C" 3M2 SMILES_CANONICAL CACTVS 3.370 "CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N" 3M2 SMILES CACTVS 3.370 "CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N" 3M2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N" 3M2 SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N" 3M2 InChI InChI 1.03 "InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-" 3M2 InChIKey InChI 1.03 XBSUMZSVMPLGBU-YWEYNIOJSA-N # 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 3M2 "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one" 3M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5Z)-2-azanyl-5-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-1-methyl-imidazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3M2 "Create component" 2011-03-07 RCSB 3M2 "Modify aromatic_flag" 2011-06-04 RCSB 3M2 "Modify descriptor" 2011-06-04 RCSB #