data_7MP # _chem_comp.id 7MP _chem_comp.name "7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-06-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 455.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 7MP OAK OAK O 0 1 N N N 31.227 28.119 7.770 3.027 1.534 1.963 OAK 7MP 1 7MP CAH CAH C 0 1 Y N N 32.058 27.166 7.751 3.345 0.724 1.108 CAH 7MP 2 7MP NAG NAG N 1 1 Y N N 33.041 27.033 6.698 4.259 -0.192 1.410 NAG 7MP 3 7MP CAT CAT C 0 1 N N N 33.080 28.015 5.612 4.862 -0.209 2.745 CAT 7MP 4 7MP C4 C4 C 0 1 Y N N 33.994 25.964 6.679 4.631 -1.092 0.501 C4 7MP 5 7MP N3 N3 N 0 1 Y N N 34.916 25.824 5.710 5.544 -2.035 0.735 N3 7MP 6 7MP C2 C2 C 0 1 Y N N 35.780 24.781 5.764 5.863 -2.896 -0.217 C2 7MP 7 7MP NAS NAS N 0 1 N N N 36.688 24.672 4.769 6.811 -3.855 0.063 NAS 7MP 8 7MP N1 N1 N 0 1 Y N N 35.737 23.864 6.776 5.317 -2.886 -1.431 N1 7MP 9 7MP C6 C6 C 0 1 Y N N 34.835 23.966 7.773 4.404 -2.004 -1.784 C6 7MP 10 7MP C5 C5 C 0 1 Y N N 33.952 25.040 7.708 4.004 -1.048 -0.832 C5 7MP 11 7MP CAJ CAJ C 0 1 Y N N 33.004 25.413 8.461 3.052 -0.070 -1.084 CAJ 7MP 12 7MP NAI NAI N 0 1 Y N N 32.063 26.233 8.725 2.749 0.793 -0.092 NAI 7MP 13 7MP CAL CAL C 0 1 Y N N 31.173 26.269 9.815 1.792 1.788 -0.323 CAL 7MP 14 7MP CAQ CAQ C 0 1 Y N N 31.499 27.027 10.941 2.183 3.030 -0.808 CAQ 7MP 15 7MP CAR CAR C 0 1 N N N 32.805 27.772 11.046 3.637 3.302 -1.093 CAR 7MP 16 7MP CAP CAP C 0 1 Y N N 30.614 27.091 12.014 1.239 4.013 -1.036 CAP 7MP 17 7MP CAO CAO C 0 1 Y N N 29.404 26.415 11.959 -0.095 3.767 -0.776 CAO 7MP 18 7MP CAM CAM C 0 1 Y N N 29.950 25.596 9.755 0.453 1.540 -0.055 CAM 7MP 19 7MP CAN CAN C 0 1 Y N N 29.065 25.662 10.832 -0.492 2.529 -0.285 CAN 7MP 20 7MP NAU NAU N 0 1 N N N 27.862 25.023 10.853 -1.843 2.281 -0.022 NAU 7MP 21 7MP CAV CAV C 0 1 N N N 27.324 24.263 9.909 -2.370 1.069 -0.289 CAV 7MP 22 7MP OAW OAW O 0 1 N N N 27.873 24.021 8.837 -1.699 0.225 -0.850 OAW 7MP 23 7MP CAX CAX C 0 1 Y N N 25.974 23.670 10.200 -3.764 0.767 0.101 CAX 7MP 24 7MP CBC CBC C 0 1 Y N N 25.725 22.353 9.820 -4.314 -0.485 -0.179 CBC 7MP 25 7MP CAY CAY C 0 1 Y N N 24.977 24.401 10.852 -4.537 1.734 0.745 CAY 7MP 26 7MP CAZ CAZ C 0 1 Y N N 23.736 23.817 11.106 -5.837 1.446 1.106 CAZ 7MP 27 7MP CBA CBA C 0 1 Y N N 23.484 22.502 10.706 -6.374 0.201 0.830 CBA 7MP 28 7MP CBB CBB C 0 1 Y N N 24.484 21.769 10.060 -5.614 -0.762 0.192 CBB 7MP 29 7MP CBD CBD C 0 1 N N N 24.255 20.354 9.613 -6.208 -2.115 -0.105 CBD 7MP 30 7MP FBE FBE F 0 1 N N N 24.236 20.319 8.296 -7.528 -2.156 0.357 FBE 7MP 31 7MP FBF FBF F 0 1 N N N 23.104 19.908 10.068 -6.189 -2.340 -1.485 FBF 7MP 32 7MP FBG FBG F 0 1 N N N 25.219 19.577 10.056 -5.458 -3.105 0.540 FBG 7MP 33 7MP HAT1 1HAT H 0 0 N N N 32.192 27.892 4.975 5.751 0.422 2.750 HAT1 7MP 34 7MP HAT2 2HAT H 0 0 N N N 33.988 27.860 5.010 4.145 0.169 3.473 HAT2 7MP 35 7MP HAT3 3HAT H 0 0 N N N 33.090 29.030 6.035 5.140 -1.230 3.005 HAT3 7MP 36 7MP HAS1 1HAS H 0 0 N N N 36.774 25.300 3.995 7.064 -4.499 -0.616 HAS1 7MP 37 7MP HAS2 2HAS H 0 0 N N N 37.261 23.867 4.925 7.225 -3.886 0.940 HAS2 7MP 38 7MP H6 H6 H 0 1 N N N 34.799 23.250 8.581 3.974 -2.014 -2.775 H6 7MP 39 7MP HAJ HAJ H 0 1 N N N 32.982 24.691 9.264 2.567 -0.002 -2.046 HAJ 7MP 40 7MP HAR1 1HAR H 0 0 N N N 33.524 27.172 11.624 4.112 3.710 -0.201 HAR1 7MP 41 7MP HAR2 2HAR H 0 0 N N N 32.638 28.734 11.553 4.132 2.373 -1.376 HAR2 7MP 42 7MP HAR3 3HAR H 0 0 N N N 33.206 27.953 10.038 3.719 4.021 -1.909 HAR3 7MP 43 7MP HAP HAP H 0 1 N N N 30.870 27.668 12.890 1.545 4.976 -1.417 HAP 7MP 44 7MP HAO HAO H 0 1 N N N 28.720 26.471 12.793 -0.831 4.537 -0.955 HAO 7MP 45 7MP HAM HAM H 0 1 N N N 29.690 25.025 8.876 0.147 0.577 0.327 HAM 7MP 46 7MP HNAU HNAU H 0 0 N N N 27.317 25.142 11.683 -2.402 2.981 0.352 HNAU 7MP 47 7MP HBC HBC H 0 1 N N N 26.501 21.780 9.335 -3.721 -1.237 -0.678 HBC 7MP 48 7MP HAY HAY H 0 1 N N N 25.168 25.419 11.159 -4.118 2.706 0.961 HAY 7MP 49 7MP HAZ HAZ H 0 1 N N N 22.968 24.382 11.613 -6.436 2.193 1.605 HAZ 7MP 50 7MP HBA HBA H 0 1 N N N 22.520 22.053 10.895 -7.393 -0.020 1.115 HBA 7MP 51 # 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 7MP OAK CAH DOUB N N 1 7MP CAH NAG SING Y N 2 7MP CAH NAI SING Y N 3 7MP NAG CAT SING N N 4 7MP NAG C4 DOUB Y N 5 7MP CAT HAT1 SING N N 6 7MP CAT HAT2 SING N N 7 7MP CAT HAT3 SING N N 8 7MP C4 N3 SING Y N 9 7MP C4 C5 SING Y N 10 7MP N3 C2 DOUB Y N 11 7MP C2 NAS SING N N 12 7MP C2 N1 SING Y N 13 7MP NAS HAS1 SING N N 14 7MP NAS HAS2 SING N N 15 7MP N1 C6 DOUB Y N 16 7MP C6 C5 SING Y N 17 7MP C6 H6 SING N N 18 7MP C5 CAJ DOUB Y N 19 7MP CAJ NAI SING Y N 20 7MP CAJ HAJ SING N N 21 7MP NAI CAL SING Y N 22 7MP CAL CAQ SING Y N 23 7MP CAL CAM DOUB Y N 24 7MP CAQ CAR SING N N 25 7MP CAQ CAP DOUB Y N 26 7MP CAR HAR1 SING N N 27 7MP CAR HAR2 SING N N 28 7MP CAR HAR3 SING N N 29 7MP CAP CAO SING Y N 30 7MP CAP HAP SING N N 31 7MP CAO CAN DOUB Y N 32 7MP CAO HAO SING N N 33 7MP CAM CAN SING Y N 34 7MP CAM HAM SING N N 35 7MP CAN NAU SING N N 36 7MP NAU CAV SING N N 37 7MP NAU HNAU SING N N 38 7MP CAV OAW DOUB N N 39 7MP CAV CAX SING N N 40 7MP CAX CBC SING Y N 41 7MP CAX CAY DOUB Y N 42 7MP CBC CBB DOUB Y N 43 7MP CBC HBC SING N N 44 7MP CAY CAZ SING Y N 45 7MP CAY HAY SING N N 46 7MP CAZ CBA DOUB Y N 47 7MP CAZ HAZ SING N N 48 7MP CBA CBB SING Y N 49 7MP CBA HBA SING N N 50 7MP CBB CBD SING N N 51 7MP CBD FBE SING N N 52 7MP CBD FBF SING N N 53 7MP CBD FBG SING N N 54 # 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 7MP SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C" 7MP SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N" 7MP SMILES CACTVS 3.341 "Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N" 7MP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F" 7MP SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F" 7MP InChI InChI 1.03 "InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1" 7MP InChIKey InChI 1.03 SQOIIWIQKKMCCG-UHFFFAOYSA-O # 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 7MP "SYSTEMATIC NAME" ACDLabs 10.04 "7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium" 7MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-(2-amino-8-methyl-7-oxo-pyrimido[4,5-d]pyrimidin-8-ium-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MP "Create component" 2006-06-30 RCSB 7MP "Modify aromatic_flag" 2011-06-04 RCSB 7MP "Modify descriptor" 2011-06-04 RCSB #