data_M9M # _chem_comp.id M9M _chem_comp.name "4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-29 _chem_comp.pdbx_modified_date 2015-10-02 _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 397.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9M _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 5AGE _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 M9M CAL CAL C 0 1 N N N 24.617 -1.250 8.192 -6.635 -1.838 0.143 CAL M9M 1 M9M CAN CAN C 0 1 N N N 23.613 -2.226 8.783 -8.147 -1.655 0.295 CAN M9M 2 M9M NBB NBB N 0 1 N N N 22.307 -1.550 9.030 -8.600 -0.567 -0.581 NBB M9M 3 M9M CAB CAB C 0 1 N N N 21.427 -1.586 7.863 -8.351 -0.890 -1.993 CAB M9M 4 M9M CAO CAO C 0 1 N N N 22.369 -0.262 9.816 -7.971 0.707 -0.214 CAO M9M 5 M9M CAM CAM C 0 1 N N N 23.658 0.584 9.585 -6.453 0.596 -0.380 CAM M9M 6 M9M CBA CBA C 0 1 N N N 24.885 -0.335 9.342 -5.928 -0.531 0.514 CBA M9M 7 M9M CAK CAK C 0 1 N N N 26.137 0.387 9.052 -4.420 -0.688 0.306 CAK M9M 8 M9M CAI CAI C 0 1 N N N 26.251 1.763 9.769 -3.704 0.573 0.794 CAI M9M 9 M9M CAH CAH C 0 1 N N N 27.718 2.227 9.744 -2.197 0.416 0.586 CAH M9M 10 M9M CAJ CAJ C 0 1 N N N 27.778 3.709 10.197 -1.481 1.677 1.074 CAJ M9M 11 M9M CAW CAW C 0 1 Y N N 27.460 3.793 11.723 0.004 1.523 0.869 CAW M9M 12 M9M CAG CAG C 0 1 Y N N 28.250 3.076 12.616 0.582 1.933 -0.319 CAG M9M 13 M9M CAD CAD C 0 1 Y N N 26.395 4.584 12.199 0.784 0.977 1.872 CAD M9M 14 M9M CAE CAE C 0 1 Y N N 26.127 4.655 13.559 2.148 0.832 1.691 CAE M9M 15 M9M CAZ CAZ C 0 1 Y N N 26.937 3.928 14.471 2.732 1.235 0.502 CAZ M9M 16 M9M CAY CAY C 0 1 Y N N 27.992 3.143 13.991 1.946 1.791 -0.507 CAY M9M 17 M9M OAS OAS O 0 1 N N N 28.738 2.381 14.887 2.531 2.190 -1.667 OAS M9M 18 M9M CAP CAP C 0 1 N N N 27.944 1.848 15.987 3.866 2.693 -1.574 CAP M9M 19 M9M CAU CAU C 0 1 N N N 27.193 2.848 16.646 4.696 1.774 -0.713 CAU M9M 20 M9M OAC OAC O 0 1 N N N 27.025 2.840 17.868 5.883 1.645 -0.928 OAC M9M 21 M9M NBC NBC N 0 1 N N N 26.702 3.919 15.882 4.112 1.095 0.298 NBC M9M 22 M9M CAQ CAQ C 0 1 N N N 25.961 5.022 16.531 4.909 0.230 1.171 CAQ M9M 23 M9M CAX CAX C 0 1 Y N N 26.791 6.247 16.257 4.943 -1.165 0.603 CAX M9M 24 M9M CAF CAF C 0 1 Y N N 28.106 6.322 16.539 5.944 -1.717 -0.228 CAF M9M 25 M9M CAV CAV C 0 1 Y N N 28.570 7.523 16.179 5.516 -2.980 -0.462 CAV M9M 26 M9M CAA CAA C 0 1 N N N 30.037 8.010 16.338 6.207 -4.028 -1.297 CAA M9M 27 M9M OAT OAT O 0 1 Y N N 27.537 8.234 15.659 4.356 -3.116 0.196 OAT M9M 28 M9M NAR NAR N 0 1 Y N N 26.378 7.382 15.699 4.058 -2.102 0.784 NAR M9M 29 M9M HAL1 HAL1 H 0 0 N N N 25.534 -1.767 7.872 -6.296 -2.635 0.805 HAL1 M9M 30 M9M HAL2 HAL2 H 0 0 N N N 24.187 -0.703 7.340 -6.401 -2.097 -0.889 HAL2 M9M 31 M9M HAN1 HAN1 H 0 0 N N N 23.462 -3.059 8.081 -8.653 -2.580 0.018 HAN1 M9M 32 M9M HAN2 HAN2 H 0 0 N N N 24.004 -2.615 9.735 -8.381 -1.409 1.330 HAN2 M9M 33 M9M HBA HBA H 0 1 N N N 25.031 -0.945 10.246 -6.130 -0.291 1.558 HBA M9M 34 M9M HAB1 HAB1 H 0 0 N N N 20.482 -1.075 8.100 -8.890 -1.799 -2.258 HAB1 M9M 35 M9M HAB2 HAB2 H 0 0 N N N 21.917 -1.078 7.019 -8.696 -0.067 -2.620 HAB2 M9M 36 M9M HAB3 HAB3 H 0 0 N N N 21.221 -2.632 7.592 -7.283 -1.041 -2.148 HAB3 M9M 37 M9M HAO1 HAO1 H 0 0 N N N 21.501 0.353 9.534 -8.349 1.499 -0.860 HAO1 M9M 38 M9M HAO2 HAO2 H 0 0 N N N 22.310 -0.511 10.886 -8.206 0.942 0.824 HAO2 M9M 39 M9M HAM1 HAM1 H 0 0 N N N 23.512 1.231 8.707 -6.217 0.374 -1.421 HAM1 M9M 40 M9M HAM2 HAM2 H 0 0 N N N 23.844 1.207 10.472 -5.985 1.537 -0.093 HAM2 M9M 41 M9M HAK1 HAK1 H 0 0 N N N 26.981 -0.241 9.372 -4.064 -1.549 0.871 HAK1 M9M 42 M9M HAK2 HAK2 H 0 0 N N N 26.196 0.556 7.967 -4.213 -0.836 -0.753 HAK2 M9M 43 M9M HAI1 HAI1 H 0 0 N N N 25.623 2.502 9.250 -4.061 1.435 0.230 HAI1 M9M 44 M9M HAI2 HAI2 H 0 0 N N N 25.914 1.664 10.811 -3.912 0.722 1.854 HAI2 M9M 45 M9M HAH1 HAH1 H 0 0 N N N 28.314 1.606 10.429 -1.840 -0.445 1.151 HAH1 M9M 46 M9M HAH2 HAH2 H 0 0 N N N 28.118 2.135 8.723 -1.990 0.268 -0.473 HAH2 M9M 47 M9M HAJ1 HAJ1 H 0 0 N N N 28.784 4.111 10.008 -1.837 2.539 0.510 HAJ1 M9M 48 M9M HAJ2 HAJ2 H 0 0 N N N 27.037 4.296 9.634 -1.688 1.826 2.134 HAJ2 M9M 49 M9M HAG HAG H 0 1 N N N 29.063 2.467 12.249 -0.029 2.362 -1.098 HAG M9M 50 M9M HAD HAD H 0 1 N N N 25.784 5.138 11.502 0.327 0.664 2.799 HAD M9M 51 M9M HAE HAE H 0 1 N N N 25.308 5.259 13.921 2.756 0.406 2.476 HAE M9M 52 M9M HAP1 HAP1 H 0 0 N N N 27.252 1.092 15.588 4.304 2.750 -2.571 HAP1 M9M 53 M9M HAP2 HAP2 H 0 0 N N N 28.621 1.378 16.715 3.849 3.688 -1.129 HAP2 M9M 54 M9M HAQ1 HAQ1 H 0 0 N N N 24.957 5.127 16.093 5.925 0.620 1.239 HAQ1 M9M 55 M9M HAQ2 HAQ2 H 0 0 N N N 25.872 4.847 17.613 4.462 0.207 2.165 HAQ2 M9M 56 M9M HAF HAF H 0 1 N N N 28.694 5.534 16.986 6.843 -1.241 -0.593 HAF M9M 57 M9M HAA1 HAA1 H 0 0 N N N 30.125 9.039 15.960 6.883 -4.606 -0.667 HAA1 M9M 58 M9M HAA2 HAA2 H 0 0 N N N 30.319 7.984 17.401 5.463 -4.691 -1.737 HAA2 M9M 59 M9M HAA3 HAA3 H 0 0 N N N 30.706 7.351 15.765 6.776 -3.543 -2.090 HAA3 M9M 60 # 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 M9M CAL CAN SING N N 1 M9M CAL CBA SING N N 2 M9M CAN NBB SING N N 3 M9M NBB CAB SING N N 4 M9M NBB CAO SING N N 5 M9M CAO CAM SING N N 6 M9M CAM CBA SING N N 7 M9M CBA CAK SING N N 8 M9M CAK CAI SING N N 9 M9M CAI CAH SING N N 10 M9M CAH CAJ SING N N 11 M9M CAJ CAW SING N N 12 M9M CAW CAG SING Y N 13 M9M CAW CAD DOUB Y N 14 M9M CAG CAY DOUB Y N 15 M9M CAD CAE SING Y N 16 M9M CAE CAZ DOUB Y N 17 M9M CAZ CAY SING Y N 18 M9M CAZ NBC SING N N 19 M9M CAY OAS SING N N 20 M9M OAS CAP SING N N 21 M9M CAP CAU SING N N 22 M9M CAU OAC DOUB N N 23 M9M CAU NBC SING N N 24 M9M NBC CAQ SING N N 25 M9M CAQ CAX SING N N 26 M9M CAX CAF SING Y N 27 M9M CAX NAR DOUB Y N 28 M9M CAF CAV DOUB Y N 29 M9M CAV CAA SING N N 30 M9M CAV OAT SING Y N 31 M9M OAT NAR SING Y N 32 M9M CAL HAL1 SING N N 33 M9M CAL HAL2 SING N N 34 M9M CAN HAN1 SING N N 35 M9M CAN HAN2 SING N N 36 M9M CBA HBA SING N N 37 M9M CAB HAB1 SING N N 38 M9M CAB HAB2 SING N N 39 M9M CAB HAB3 SING N N 40 M9M CAO HAO1 SING N N 41 M9M CAO HAO2 SING N N 42 M9M CAM HAM1 SING N N 43 M9M CAM HAM2 SING N N 44 M9M CAK HAK1 SING N N 45 M9M CAK HAK2 SING N N 46 M9M CAI HAI1 SING N N 47 M9M CAI HAI2 SING N N 48 M9M CAH HAH1 SING N N 49 M9M CAH HAH2 SING N N 50 M9M CAJ HAJ1 SING N N 51 M9M CAJ HAJ2 SING N N 52 M9M CAG HAG SING N N 53 M9M CAD HAD SING N N 54 M9M CAE HAE SING N N 55 M9M CAP HAP1 SING N N 56 M9M CAP HAP2 SING N N 57 M9M CAQ HAQ1 SING N N 58 M9M CAQ HAQ2 SING N N 59 M9M CAF HAF SING N N 60 M9M CAA HAA1 SING N N 61 M9M CAA HAA2 SING N N 62 M9M CAA HAA3 SING N N 63 # 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 M9M SMILES ACDLabs 12.01 "O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C" M9M InChI InChI 1.03 "InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3" M9M InChIKey InChI 1.03 GCGQNNSUCNJBSC-UHFFFAOYSA-N M9M SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1" M9M SMILES CACTVS 3.385 "CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1" M9M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C" M9M SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C" # 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 M9M "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one" M9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-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 M9M "Create component" 2015-01-29 EBI M9M "Initial release" 2015-10-07 RCSB #