data_MPY # _chem_comp.id MPY _chem_comp.name "(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-11 _chem_comp.pdbx_modified_date 2012-01-05 _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 497.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPY _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 2BMC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MPY N1 N1 N 0 1 Y N N 5.462 -7.602 6.910 -2.997 0.923 -0.113 N1 MPY 1 MPY N2 N2 N 0 1 N N N 8.179 -8.708 4.871 -1.503 4.037 -0.994 N2 MPY 2 MPY C3 C3 C 0 1 N N N 9.112 -7.253 6.138 0.190 2.709 -0.562 C3 MPY 3 MPY N4 N4 N 0 1 N N N 9.351 -8.115 5.129 -0.226 3.950 -0.937 N4 MPY 4 MPY N5 N5 N 0 1 N N N 10.143 -6.449 6.655 1.441 2.295 -0.408 N5 MPY 5 MPY C6 C6 C 0 1 N N N 10.048 -5.499 7.718 1.688 1.032 -0.030 C6 MPY 6 MPY C7 C7 C 0 1 Y N N 11.307 -4.707 8.058 3.082 0.571 0.141 C7 MPY 7 MPY O8 O8 O 0 1 N N N 9.018 -5.285 8.339 0.764 0.265 0.173 O8 MPY 8 MPY C9 C9 C 0 1 Y N N 11.279 -3.718 9.094 3.341 -0.744 0.535 C9 MPY 9 MPY C10 C10 C 0 1 Y N N 12.399 -2.945 9.436 4.640 -1.171 0.692 C10 MPY 10 MPY C11 C11 C 0 1 Y N N 13.689 -4.108 7.717 5.440 1.016 0.062 C11 MPY 11 MPY C12 C12 C 0 1 Y N N 12.551 -4.878 7.383 4.143 1.448 -0.097 C12 MPY 12 MPY C13 C13 C 0 1 Y N N 7.212 -8.242 5.681 -2.117 2.889 -0.671 C13 MPY 13 MPY C14 C14 C 0 1 Y N N 7.738 -7.311 6.513 -1.037 1.924 -0.360 C14 MPY 14 MPY C15 C15 C 0 1 Y N N 6.632 -6.843 7.369 -1.641 0.758 -0.032 C15 MPY 15 MPY C16 C16 C 0 1 Y N N 5.785 -8.547 5.802 -3.296 2.200 -0.497 C16 MPY 16 MPY N17 N17 N 0 1 N N N 14.813 -2.300 9.109 7.007 -0.727 0.620 N17 MPY 17 MPY C18 C18 C 0 1 N N N 14.708 -1.164 10.105 7.958 0.353 0.325 C18 MPY 18 MPY C19 C19 C 0 1 N N N 16.073 -0.597 10.586 9.383 -0.140 0.589 C19 MPY 19 MPY N20 N20 N 0 1 N N N 17.013 -0.289 9.480 9.654 -1.319 -0.245 N20 MPY 20 MPY C21 C21 C 0 1 N N N 17.022 -1.256 8.315 8.702 -2.399 0.050 C21 MPY 21 MPY C22 C22 C 0 1 N N N 16.173 -2.545 8.518 7.277 -1.906 -0.214 C22 MPY 22 MPY C23 C23 C 0 1 N N N 18.355 -0.060 10.025 11.039 -1.777 -0.075 C23 MPY 23 MPY C24 C24 C 0 1 Y N N 13.652 -3.105 8.759 5.695 -0.293 0.460 C24 MPY 24 MPY C25 C25 C 0 1 N N N 4.136 -7.237 7.100 -3.907 -0.038 0.142 C25 MPY 25 MPY O26 O26 O 0 1 N N N 3.223 -7.802 6.519 -3.541 -1.148 0.473 O26 MPY 26 MPY C27 C27 C 0 1 Y N N 2.637 -5.513 8.276 -6.162 -0.796 0.158 C27 MPY 27 MPY C28 C28 C 0 1 Y N N 2.173 -4.518 7.318 -7.073 -0.781 1.206 C28 MPY 28 MPY C29 C29 C 0 1 Y N N 1.845 -5.806 9.451 -6.189 -1.832 -0.767 C29 MPY 29 MPY N30 N30 N 0 1 N N N 3.878 -6.168 7.994 -5.223 0.233 0.030 N30 MPY 30 MPY C31 C31 C 0 1 Y N N 0.936 -3.855 7.582 -8.002 -1.795 1.326 C31 MPY 31 MPY C32 C32 C 0 1 N N N 2.927 -4.133 6.034 -7.046 0.341 2.212 C32 MPY 32 MPY C33 C33 C 0 1 Y N N 0.623 -5.103 9.641 -7.121 -2.843 -0.641 C33 MPY 33 MPY C34 C34 C 0 1 N N N 2.204 -6.820 10.523 -5.203 -1.852 -1.906 C34 MPY 34 MPY C35 C35 C 0 1 Y N N 0.166 -4.139 8.728 -8.027 -2.826 0.404 C35 MPY 35 MPY C36 C36 C 0 1 N N N 4.155 -3.267 6.346 -7.861 1.521 1.681 C36 MPY 36 MPY C37 C37 C 0 1 N N N 3.171 -6.241 11.563 -5.336 -3.170 -2.673 C37 MPY 37 MPY H9 H9 H 0 1 N N N 10.338 -3.557 9.646 2.522 -1.425 0.716 H9 MPY 38 MPY H10 H10 H 0 1 N N N 12.313 -2.198 10.243 4.840 -2.187 0.997 H10 MPY 39 MPY H11 H11 H 0 1 N N N 14.631 -4.277 7.168 6.261 1.694 -0.123 H11 MPY 40 MPY H12 H12 H 0 1 N N N 12.628 -5.630 6.580 3.946 2.464 -0.407 H12 MPY 41 MPY H15 H15 H 0 1 N N N 6.674 -6.091 8.174 -1.135 -0.153 0.250 H15 MPY 42 MPY H16 H16 H 0 1 N N N 5.147 -9.255 5.247 -4.289 2.600 -0.640 H16 MPY 43 MPY H181 1H18 H 0 0 N N N 14.086 -1.471 10.978 7.863 0.646 -0.721 H181 MPY 44 MPY H182 2H18 H 0 0 N N N 14.072 -0.346 9.694 7.746 1.210 0.964 H182 MPY 45 MPY H191 1H19 H 0 0 N N N 16.546 -1.285 11.325 10.093 0.650 0.344 H191 MPY 46 MPY H192 2H19 H 0 0 N N N 15.921 0.297 11.234 9.486 -0.407 1.641 H192 MPY 47 MPY H211 1H21 H 0 0 N N N 16.710 -0.734 7.380 8.915 -3.256 -0.589 H211 MPY 48 MPY H212 2H21 H 0 0 N N N 18.070 -1.525 8.048 8.797 -2.692 1.096 H212 MPY 49 MPY H221 1H22 H 0 0 N N N 16.086 -3.110 7.561 6.568 -2.696 0.032 H221 MPY 50 MPY H222 2H22 H 0 0 N N N 16.735 -3.290 9.128 7.174 -1.639 -1.266 H222 MPY 51 MPY H231 1H23 H 0 0 N N N 19.061 0.171 9.194 11.209 -2.041 0.968 H231 MPY 52 MPY H232 2H23 H 0 0 N N N 18.706 -0.914 10.650 11.212 -2.651 -0.704 H232 MPY 53 MPY H233 3H23 H 0 0 N N N 18.360 0.729 10.813 11.724 -0.980 -0.365 H233 MPY 54 MPY H30 H30 H 0 1 N N N 4.687 -5.818 8.507 -5.518 1.141 -0.139 H30 MPY 55 MPY H31 H31 H 0 1 N N N 0.572 -3.098 6.867 -8.711 -1.784 2.141 H31 MPY 56 MPY H321 1H32 H 0 0 N N N 2.253 -3.637 5.297 -7.477 -0.004 3.152 H321 MPY 57 MPY H322 2H32 H 0 0 N N N 3.202 -5.033 5.436 -6.016 0.656 2.378 H322 MPY 58 MPY H33 H33 H 0 1 N N N 0.015 -5.322 10.535 -7.143 -3.649 -1.360 H33 MPY 59 MPY H341 1H34 H 0 0 N N N 2.607 -7.757 10.074 -5.407 -1.019 -2.578 H341 MPY 60 MPY H342 2H34 H 0 0 N N N 1.290 -7.236 11.008 -4.191 -1.762 -1.512 H342 MPY 61 MPY H35 H35 H 0 1 N N N -0.785 -3.610 8.906 -8.754 -3.618 0.500 H35 MPY 62 MPY H361 1H36 H 0 0 N N N 4.702 -2.988 5.415 -8.892 1.207 1.515 H361 MPY 63 MPY H362 2H36 H 0 0 N N N 4.829 -3.763 7.083 -7.842 2.333 2.408 H362 MPY 64 MPY H363 3H36 H 0 0 N N N 3.880 -2.367 6.944 -7.431 1.866 0.740 H363 MPY 65 MPY H371 1H37 H 0 0 N N N 3.435 -6.985 12.350 -5.264 -4.005 -1.976 H371 MPY 66 MPY H372 2H37 H 0 0 N N N 2.768 -5.304 12.012 -6.302 -3.200 -3.177 H372 MPY 67 MPY H373 3H37 H 0 0 N N N 4.085 -5.825 11.078 -4.538 -3.243 -3.411 H373 MPY 68 # 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 MPY N1 C15 SING Y N 1 MPY N1 C16 SING Y N 2 MPY N1 C25 SING N N 3 MPY N2 N4 DOUB N N 4 MPY N2 C13 SING N N 5 MPY C3 N4 SING N N 6 MPY C3 N5 DOUB N E 7 MPY C3 C14 SING N N 8 MPY N5 C6 SING N N 9 MPY C6 C7 SING N N 10 MPY C6 O8 DOUB N N 11 MPY C7 C9 DOUB Y N 12 MPY C7 C12 SING Y N 13 MPY C9 C10 SING Y N 14 MPY C9 H9 SING N N 15 MPY C10 C24 DOUB Y N 16 MPY C10 H10 SING N N 17 MPY C11 C12 DOUB Y N 18 MPY C11 C24 SING Y N 19 MPY C11 H11 SING N N 20 MPY C12 H12 SING N N 21 MPY C13 C14 SING Y N 22 MPY C13 C16 DOUB Y N 23 MPY C14 C15 DOUB Y N 24 MPY C15 H15 SING N N 25 MPY C16 H16 SING N N 26 MPY N17 C18 SING N N 27 MPY N17 C22 SING N N 28 MPY N17 C24 SING N N 29 MPY C18 C19 SING N N 30 MPY C18 H181 SING N N 31 MPY C18 H182 SING N N 32 MPY C19 N20 SING N N 33 MPY C19 H191 SING N N 34 MPY C19 H192 SING N N 35 MPY N20 C21 SING N N 36 MPY N20 C23 SING N N 37 MPY C21 C22 SING N N 38 MPY C21 H211 SING N N 39 MPY C21 H212 SING N N 40 MPY C22 H221 SING N N 41 MPY C22 H222 SING N N 42 MPY C23 H231 SING N N 43 MPY C23 H232 SING N N 44 MPY C23 H233 SING N N 45 MPY C25 O26 DOUB N N 46 MPY C25 N30 SING N N 47 MPY C27 C28 DOUB Y N 48 MPY C27 C29 SING Y N 49 MPY C27 N30 SING N N 50 MPY C28 C31 SING Y N 51 MPY C28 C32 SING N N 52 MPY C29 C33 DOUB Y N 53 MPY C29 C34 SING N N 54 MPY N30 H30 SING N N 55 MPY C31 C35 DOUB Y N 56 MPY C31 H31 SING N N 57 MPY C32 C36 SING N N 58 MPY C32 H321 SING N N 59 MPY C32 H322 SING N N 60 MPY C33 C35 SING Y N 61 MPY C33 H33 SING N N 62 MPY C34 C37 SING N N 63 MPY C34 H341 SING N N 64 MPY C34 H342 SING N N 65 MPY C35 H35 SING N N 66 MPY C36 H361 SING N N 67 MPY C36 H362 SING N N 68 MPY C36 H363 SING N N 69 MPY C37 H371 SING N N 70 MPY C37 H372 SING N N 71 MPY C37 H373 SING N N 72 # 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 MPY SMILES ACDLabs 10.04 "O=C(Nc1c(cccc1CC)CC)n5cc4c(N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5" MPY InChI InChI 1.03 "InChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26+" MPY InChIKey InChI 1.03 WUWKQGPEIAHGLN-URGPHPNLSA-N MPY SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2" MPY SMILES CACTVS 3.385 "CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2" MPY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCc1cccc(c1NC(=O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5CCN(CC5)C)CC" MPY SMILES "OpenEye OEToolkits" 1.7.5 "CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c4ccc(cc4)N5CCN(CC5)C)CC" # 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 MPY "SYSTEMATIC NAME" ACDLabs 10.04 "(3E)-N-(2,6-diethylphenyl)-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}imino)pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide" MPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3E)-N-(2,6-diethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]carbonylimino-pyrrolo[3,4-d]pyrazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MPY "Create component" 2005-03-11 EBI MPY "Modify descriptor" 2011-06-04 RCSB MPY "Modify descriptor" 2012-01-05 RCSB MPY "Modify coordinates" 2012-01-05 RCSB #