data_5L0 # _chem_comp.id 5L0 _chem_comp.name "1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _chem_comp.pdbx_modified_date 2015-10-23 _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 360.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5L0 _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 5E9V _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 5L0 CAN C1 C 0 1 N N N 23.624 -5.583 24.666 4.723 0.032 0.680 CAN 5L0 1 5L0 CAL C2 C 0 1 N N N 23.502 -6.865 25.426 5.657 -0.685 -0.301 CAL 5L0 2 5L0 OAQ O1 O 0 1 N N N 23.860 -7.834 24.465 5.510 -2.099 -0.144 OAQ 5L0 3 5L0 CAM C3 C 0 1 N N N 22.821 -8.208 23.610 4.201 -2.588 -0.446 CAM 5L0 4 5L0 CAO C4 C 0 1 N N N 22.546 -6.949 22.700 3.193 -1.968 0.528 CAO 5L0 5 5L0 NAY N1 N 0 1 N N N 22.701 -5.617 23.424 3.365 -0.506 0.507 NAY 5L0 6 5L0 CAS C5 C 0 1 Y N N 22.247 -4.419 22.856 2.279 0.339 0.329 CAS 5L0 7 5L0 CAK C6 C 0 1 Y N N 21.804 -4.298 21.514 1.027 -0.179 0.038 CAK 5L0 8 5L0 CAX C7 C 0 1 Y N N 21.408 -3.130 20.882 -0.048 0.695 -0.135 CAX 5L0 9 5L0 CAF C8 C 0 1 Y N N 22.291 -3.193 23.600 2.433 1.734 0.447 CAF 5L0 10 5L0 CAI C9 C 0 1 Y N N 21.913 -2.009 22.975 1.372 2.549 0.273 CAI 5L0 11 5L0 NBA N2 N 0 1 Y N N 21.489 -1.964 21.646 0.138 2.045 -0.019 NBA 5L0 12 5L0 CAU C10 C 0 1 Y N N 21.062 -0.895 20.868 -1.078 2.677 -0.235 CAU 5L0 13 5L0 CAR C11 C 0 1 N N N 20.948 0.413 21.315 -1.299 4.061 -0.201 CAR 5L0 14 5L0 OAB O2 O 0 1 N N N 21.020 0.725 22.533 -0.377 4.819 0.034 OAB 5L0 15 5L0 CAA C12 C 0 1 N N N 20.571 1.450 20.288 -2.679 4.610 -0.456 CAA 5L0 16 5L0 CAJ C13 C 0 1 Y N N 20.780 -1.388 19.591 -2.041 1.707 -0.491 CAJ 5L0 17 5L0 CAT C14 C 0 1 Y N N 21.037 -2.769 19.607 -1.413 0.464 -0.432 CAT 5L0 18 5L0 CAV C15 C 0 1 Y N N 20.788 -3.692 18.562 -2.050 -0.846 -0.641 CAV 5L0 19 5L0 NAZ N3 N 0 1 Y N N 19.658 -3.708 17.832 -2.851 -1.382 0.338 NAZ 5L0 20 5L0 CAH C16 C 0 1 Y N N 18.575 -2.900 17.813 -3.227 -0.935 1.578 CAH 5L0 21 5L0 CAD C17 C 0 1 Y N N 17.707 -3.379 16.926 -4.033 -1.876 2.114 CAD 5L0 22 5L0 NAP N4 N 0 1 Y N N 18.222 -4.477 16.303 -4.159 -2.879 1.240 NAP 5L0 23 5L0 CAW C18 C 0 1 Y N N 19.390 -4.670 16.831 -3.450 -2.602 0.153 CAW 5L0 24 5L0 CAG C19 C 0 1 Y N N 20.258 -5.668 16.627 -3.242 -3.309 -1.046 CAG 5L0 25 5L0 CAC C20 C 0 1 Y N N 21.445 -5.680 17.304 -2.446 -2.776 -2.017 CAC 5L0 26 5L0 CAE C21 C 0 1 Y N N 21.686 -4.692 18.310 -1.847 -1.530 -1.820 CAE 5L0 27 5L0 H1 H1 H 0 1 N N N 24.667 -5.449 24.342 5.060 -0.143 1.702 H1 5L0 28 5L0 H2 H2 H 0 1 N N N 23.331 -4.745 25.315 4.724 1.102 0.472 H2 5L0 29 5L0 H3 H3 H 0 1 N N N 22.472 -7.019 25.780 5.398 -0.404 -1.322 H3 5L0 30 5L0 H4 H4 H 0 1 N N N 24.191 -6.884 26.284 6.689 -0.401 -0.096 H4 5L0 31 5L0 H5 H5 H 0 1 N N N 21.922 -8.467 24.189 3.936 -2.313 -1.467 H5 5L0 32 5L0 H6 H6 H 0 1 N N N 23.121 -9.069 22.994 4.186 -3.673 -0.345 H6 5L0 33 5L0 H7 H7 H 0 1 N N N 21.517 -7.017 22.317 2.179 -2.222 0.219 H7 5L0 34 5L0 H8 H8 H 0 1 N N N 23.253 -6.970 21.858 3.375 -2.344 1.535 H8 5L0 35 5L0 H9 H9 H 0 1 N N N 21.772 -5.204 20.928 0.884 -1.246 -0.053 H9 5L0 36 5L0 H10 H10 H 0 1 N N N 22.613 -3.189 24.631 3.402 2.152 0.677 H10 5L0 37 5L0 H11 H11 H 0 1 N N N 21.949 -1.089 23.540 1.501 3.617 0.366 H11 5L0 38 5L0 H12 H12 H 0 1 N N N 20.397 2.415 20.787 -3.221 4.685 0.487 H12 5L0 39 5L0 H13 H13 H 0 1 N N N 21.387 1.557 19.558 -2.599 5.599 -0.908 H13 5L0 40 5L0 H14 H14 H 0 1 N N N 19.654 1.135 19.769 -3.216 3.944 -1.132 H14 5L0 41 5L0 H15 H15 H 0 1 N N N 20.429 -0.813 18.747 -3.086 1.885 -0.698 H15 5L0 42 5L0 H16 H16 H 0 1 N N N 18.437 -2.015 18.416 -2.932 -0.004 2.040 H16 5L0 43 5L0 H17 H17 H 0 1 N N N 16.733 -2.958 16.728 -4.498 -1.827 3.087 H17 5L0 44 5L0 H18 H18 H 0 1 N N N 20.022 -6.459 15.931 -3.711 -4.270 -1.197 H18 5L0 45 5L0 H19 H19 H 0 1 N N N 22.193 -6.427 17.082 -2.284 -3.315 -2.939 H19 5L0 46 5L0 H20 H20 H 0 1 N N N 22.599 -4.737 18.884 -1.216 -1.106 -2.588 H20 5L0 47 # 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 5L0 NAP CAW DOUB Y N 1 5L0 NAP CAD SING Y N 2 5L0 CAG CAW SING Y N 3 5L0 CAG CAC DOUB Y N 4 5L0 CAW NAZ SING Y N 5 5L0 CAD CAH DOUB Y N 6 5L0 CAC CAE SING Y N 7 5L0 CAH NAZ SING Y N 8 5L0 NAZ CAV SING Y N 9 5L0 CAE CAV DOUB Y N 10 5L0 CAV CAT SING N N 11 5L0 CAJ CAT SING Y N 12 5L0 CAJ CAU DOUB Y N 13 5L0 CAT CAX DOUB Y N 14 5L0 CAA CAR SING N N 15 5L0 CAU CAR SING N N 16 5L0 CAU NBA SING Y N 17 5L0 CAX CAK SING Y N 18 5L0 CAX NBA SING Y N 19 5L0 CAR OAB DOUB N N 20 5L0 CAK CAS DOUB Y N 21 5L0 NBA CAI SING Y N 22 5L0 CAO NAY SING N N 23 5L0 CAO CAM SING N N 24 5L0 CAS NAY SING N N 25 5L0 CAS CAF SING Y N 26 5L0 CAI CAF DOUB Y N 27 5L0 NAY CAN SING N N 28 5L0 CAM OAQ SING N N 29 5L0 OAQ CAL SING N N 30 5L0 CAN CAL SING N N 31 5L0 CAN H1 SING N N 32 5L0 CAN H2 SING N N 33 5L0 CAL H3 SING N N 34 5L0 CAL H4 SING N N 35 5L0 CAM H5 SING N N 36 5L0 CAM H6 SING N N 37 5L0 CAO H7 SING N N 38 5L0 CAO H8 SING N N 39 5L0 CAK H9 SING N N 40 5L0 CAF H10 SING N N 41 5L0 CAI H11 SING N N 42 5L0 CAA H12 SING N N 43 5L0 CAA H13 SING N N 44 5L0 CAA H14 SING N N 45 5L0 CAJ H15 SING N N 46 5L0 CAH H16 SING N N 47 5L0 CAD H17 SING N N 48 5L0 CAG H18 SING N N 49 5L0 CAC H19 SING N N 50 5L0 CAE H20 SING N N 51 # 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 5L0 SMILES ACDLabs 12.01 "C1COCCN1c2ccn3c(c2)c(cc3C(=O)C)c5n4ccnc4ccc5" 5L0 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-15(26)19-14-17(18-3-2-4-21-22-6-8-25(18)21)20-13-16(5-7-24(19)20)23-9-11-27-12-10-23/h2-8,13-14H,9-12H2,1H3" 5L0 InChIKey InChI 1.03 LBUBPCSKFDKKFO-UHFFFAOYSA-N 5L0 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cc(c2cccc3nccn23)c4cc(ccn14)N5CCOCC5" 5L0 SMILES CACTVS 3.385 "CC(=O)c1cc(c2cccc3nccn23)c4cc(ccn14)N5CCOCC5" 5L0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cc(c2n1ccc(c2)N3CCOCC3)c4cccc5n4ccn5" 5L0 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cc(c2n1ccc(c2)N3CCOCC3)c4cccc5n4ccn5" # 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 5L0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone" 5L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(1-imidazo[1,2-a]pyridin-5-yl-7-morpholin-4-yl-indolizin-3-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5L0 "Create component" 2015-10-15 EBI 5L0 "Initial release" 2015-10-28 RCSB #