data_L0M # _chem_comp.id L0M _chem_comp.name "N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-30 _chem_comp.pdbx_modified_date 2019-05-17 _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 447.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0M _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 6NSS _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 L0M C1 C1 C 0 1 N N N -9.967 17.503 -11.773 5.411 -2.859 -1.884 C1 L0M 1 L0M C2 C2 C 0 1 Y N N -10.603 16.167 -12.031 4.111 -2.868 -1.121 C2 L0M 2 L0M C4 C3 C 0 1 Y N N -12.458 14.779 -11.894 2.287 -4.026 -0.304 C4 L0M 3 L0M C5 C4 C 0 1 Y N N -11.811 13.756 -12.476 1.762 -2.915 0.251 C5 L0M 4 L0M C7 C5 C 0 1 Y N N -9.870 15.131 -12.654 3.608 -1.674 -0.567 C7 L0M 5 L0M C11 C6 C 0 1 Y N N -7.164 12.442 -15.276 4.587 2.364 0.545 C11 L0M 6 L0M C12 C7 C 0 1 Y N N -5.966 12.046 -15.837 4.709 3.723 0.756 C12 L0M 7 L0M C15 C8 C 0 1 Y N N -5.961 13.927 -13.797 2.195 2.617 0.373 C15 L0M 8 L0M C16 C9 C 0 1 Y N N -9.617 13.094 -13.468 2.149 -0.454 0.555 C16 L0M 9 L0M C18 C10 C 0 1 N N N -9.478 10.691 -13.230 -0.187 -0.069 0.740 C18 L0M 10 L0M C23 C11 C 0 1 Y N N -7.794 8.719 -15.509 -2.431 2.616 -0.112 C23 L0M 11 L0M C24 C12 C 0 1 Y N N -6.904 8.308 -16.484 -2.843 3.606 -0.987 C24 L0M 12 L0M C27 C13 C 0 1 Y N N -7.741 6.521 -14.533 -3.958 1.071 -1.153 C27 L0M 13 L0M O28 O1 O 0 1 N N N -8.146 5.629 -13.584 -4.501 -0.170 -1.242 O28 L0M 14 L0M C30 C14 C 0 1 Y N N -9.032 5.206 -11.429 -5.129 -2.184 -0.148 C30 L0M 15 L0M C31 C15 C 0 1 Y N N -9.740 5.625 -10.317 -4.959 -3.082 0.891 C31 L0M 16 L0M C32 C16 C 0 1 Y N N -10.246 6.901 -10.259 -4.002 -2.854 1.861 C32 L0M 17 L0M C33 C17 C 0 1 Y N N -10.040 7.768 -11.309 -3.207 -1.722 1.798 C33 L0M 18 L0M C34 C18 C 0 1 Y N N -9.331 7.363 -12.433 -3.374 -0.821 0.762 C34 L0M 19 L0M N3 N1 N 0 1 Y N N -11.851 15.959 -11.680 3.442 -3.987 -0.975 N3 L0M 20 L0M N6 N2 N 0 1 Y N N -10.507 13.926 -12.868 2.416 -1.717 0.125 N6 L0M 21 L0M N8 N3 N 0 1 Y N N -8.644 15.035 -13.110 4.052 -0.430 -0.559 N8 L0M 22 L0M C9 C19 C 0 1 Y N N -8.441 13.812 -13.628 3.189 0.345 0.116 C9 L0M 23 L0M C10 C20 C 0 1 Y N N -7.171 13.375 -14.236 3.326 1.802 0.349 C10 L0M 24 L0M C13 C21 C 0 1 Y N N -4.774 12.589 -15.389 3.583 4.526 0.773 C13 L0M 25 L0M C14 C22 C 0 1 Y N N -4.769 13.534 -14.372 2.329 3.974 0.579 C14 L0M 26 L0M N17 N4 N 0 1 N N N -9.950 11.796 -13.829 1.041 -0.045 1.295 N17 L0M 27 L0M O19 O2 O 0 1 N N N -8.685 10.737 -12.305 -0.341 -0.531 -0.371 O19 L0M 28 L0M C20 C23 C 0 1 N N N -10.011 9.382 -13.759 -1.369 0.476 1.499 C20 L0M 29 L0M N21 N5 N 0 1 N N N -9.142 8.220 -13.542 -2.579 0.335 0.686 N21 L0M 30 L0M C22 C24 C 0 1 Y N N -8.211 7.836 -14.526 -2.985 1.351 -0.195 C22 L0M 31 L0M C25 C25 C 0 1 Y N N -6.422 7.012 -16.482 -3.805 3.332 -1.940 C25 L0M 32 L0M C26 C26 C 0 1 Y N N -6.840 6.115 -15.513 -4.360 2.067 -2.028 C26 L0M 33 L0M C29 C27 C 0 1 Y N N -8.834 6.065 -12.494 -4.337 -1.049 -0.220 C29 L0M 34 L0M H1 H1 H 0 1 N N N -10.696 18.169 -11.288 5.632 -3.866 -2.237 H1 L0M 35 L0M H2 H2 H 0 1 N N N -9.095 17.373 -11.115 5.327 -2.185 -2.737 H2 L0M 36 L0M H3 H3 H 0 1 N N N -9.644 17.945 -12.727 6.214 -2.519 -1.230 H3 L0M 37 L0M H4 H4 H 0 1 N N N -13.487 14.651 -11.592 1.764 -4.966 -0.205 H4 L0M 38 L0M H5 H5 H 0 1 N N N -12.311 12.812 -12.633 0.826 -2.968 0.789 H5 L0M 39 L0M H6 H6 H 0 1 N N N -8.094 12.031 -15.640 5.467 1.738 0.528 H6 L0M 40 L0M H7 H7 H 0 1 N N N -5.959 11.310 -16.628 5.685 4.159 0.908 H7 L0M 41 L0M H8 H8 H 0 1 N N N -5.960 14.662 -13.006 1.215 2.187 0.221 H8 L0M 42 L0M H9 H9 H 0 1 N N N -8.166 9.733 -15.514 -1.676 2.829 0.630 H9 L0M 43 L0M H10 H10 H 0 1 N N N -6.585 9.001 -17.249 -2.413 4.595 -0.924 H10 L0M 44 L0M H11 H11 H 0 1 N N N -8.632 4.203 -11.465 -5.879 -2.367 -0.903 H11 L0M 45 L0M H12 H12 H 0 1 N N N -9.896 4.947 -9.491 -5.578 -3.965 0.944 H12 L0M 46 L0M H13 H13 H 0 1 N N N -10.804 7.223 -9.392 -3.874 -3.559 2.669 H13 L0M 47 L0M H14 H14 H 0 1 N N N -10.433 8.773 -11.258 -2.459 -1.543 2.556 H14 L0M 48 L0M H15 H15 H 0 1 N N N -3.841 12.275 -15.834 3.683 5.589 0.938 H15 L0M 49 L0M H16 H16 H 0 1 N N N -3.837 13.960 -14.032 1.454 4.607 0.593 H16 L0M 50 L0M H17 H17 H 0 1 N N N -10.587 11.675 -14.590 1.153 0.258 2.210 H17 L0M 51 L0M H18 H18 H 0 1 N N N -10.168 9.492 -14.842 -1.490 -0.078 2.430 H18 L0M 52 L0M H19 H19 H 0 1 N N N -10.974 9.183 -13.267 -1.202 1.530 1.722 H19 L0M 53 L0M H20 H20 H 0 1 N N N -5.718 6.698 -17.238 -4.124 4.107 -2.621 H20 L0M 54 L0M H21 H21 H 0 1 N N N -6.467 5.101 -15.518 -5.112 1.858 -2.775 H21 L0M 55 # # 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 L0M C24 C25 DOUB Y N 1 L0M C24 C23 SING Y N 2 L0M C25 C26 SING Y N 3 L0M C12 C13 DOUB Y N 4 L0M C12 C11 SING Y N 5 L0M C26 C27 DOUB Y N 6 L0M C23 C22 DOUB Y N 7 L0M C13 C14 SING Y N 8 L0M C11 C10 DOUB Y N 9 L0M C27 C22 SING Y N 10 L0M C27 O28 SING N N 11 L0M C22 N21 SING N N 12 L0M C14 C15 DOUB Y N 13 L0M C10 C15 SING Y N 14 L0M C10 C9 SING N N 15 L0M N17 C16 SING N N 16 L0M N17 C18 SING N N 17 L0M C20 N21 SING N N 18 L0M C20 C18 SING N N 19 L0M C9 C16 DOUB Y N 20 L0M C9 N8 SING Y N 21 L0M O28 C29 SING N N 22 L0M N21 C34 SING N N 23 L0M C16 N6 SING Y N 24 L0M C18 O19 DOUB N N 25 L0M N8 C7 DOUB Y N 26 L0M N6 C7 SING Y N 27 L0M N6 C5 SING Y N 28 L0M C7 C2 SING Y N 29 L0M C29 C34 SING Y N 30 L0M C29 C30 DOUB Y N 31 L0M C5 C4 DOUB Y N 32 L0M C34 C33 DOUB Y N 33 L0M C2 C1 SING N N 34 L0M C2 N3 DOUB Y N 35 L0M C4 N3 SING Y N 36 L0M C30 C31 SING Y N 37 L0M C33 C32 SING Y N 38 L0M C31 C32 DOUB Y N 39 L0M C1 H1 SING N N 40 L0M C1 H2 SING N N 41 L0M C1 H3 SING N N 42 L0M C4 H4 SING N N 43 L0M C5 H5 SING N N 44 L0M C11 H6 SING N N 45 L0M C12 H7 SING N N 46 L0M C15 H8 SING N N 47 L0M C23 H9 SING N N 48 L0M C24 H10 SING N N 49 L0M C30 H11 SING N N 50 L0M C31 H12 SING N N 51 L0M C32 H13 SING N N 52 L0M C33 H14 SING N N 53 L0M C13 H15 SING N N 54 L0M C14 H16 SING N N 55 L0M N17 H17 SING N N 56 L0M C20 H18 SING N N 57 L0M C20 H19 SING N N 58 L0M C25 H20 SING N N 59 L0M C26 H21 SING N N 60 # # 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 L0M SMILES ACDLabs 12.01 "Cc1nccn2c1nc(c2NC(=O)CN4c5ccccc5Oc3c4cccc3)c6ccccc6" L0M InChI InChI 1.03 "InChI=1S/C27H21N5O2/c1-18-26-30-25(19-9-3-2-4-10-19)27(31(26)16-15-28-18)29-24(33)17-32-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)32/h2-16H,17H2,1H3,(H,29,33)" L0M InChIKey InChI 1.03 YQDHGEPNDQLBRG-UHFFFAOYSA-N L0M SMILES_CANONICAL CACTVS 3.385 "Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c(nc12)c6ccccc6" L0M SMILES CACTVS 3.385 "Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c(nc12)c6ccccc6" L0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2nc(c(n2ccn1)NC(=O)CN3c4ccccc4Oc5c3cccc5)c6ccccc6" L0M SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2nc(c(n2ccn1)NC(=O)CN3c4ccccc4Oc5c3cccc5)c6ccccc6" # # 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 L0M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide" L0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(8-methyl-2-phenyl-imidazo[1,2-a]pyrazin-3-yl)-2-phenoxazin-10-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0M "Create component" 2019-01-30 RCSB L0M "Initial release" 2019-05-22 RCSB ##