data_4VE # _chem_comp.id 4VE _chem_comp.name "N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-05 _chem_comp.pdbx_modified_date 2015-07-31 _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 429.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VE _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 5BVO _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 4VE C1 C1 C 0 1 N N N 22.263 34.862 38.399 -1.713 1.253 -2.448 C1 4VE 1 4VE C2 C2 C 0 1 N N S 23.259 35.601 37.515 -1.546 1.176 -0.929 C2 4VE 2 4VE N4 N1 N 0 1 N N N 24.561 34.950 37.661 -2.761 1.671 -0.278 N4 4VE 3 4VE C5 C3 C 0 1 Y N N 25.015 34.014 36.781 -3.825 0.822 -0.072 C5 4VE 4 4VE C7 C4 C 0 1 Y N N 25.311 32.664 35.133 -5.057 -0.964 -0.049 C7 4VE 5 4VE C8 C5 C 0 1 Y N N 25.284 31.874 33.958 -5.629 -2.232 -0.161 C8 4VE 6 4VE C11 C6 C 0 1 Y N N 27.358 30.848 34.654 -7.620 -1.417 0.906 C11 4VE 7 4VE C12 C7 C 0 1 Y N N 27.380 31.626 35.806 -7.067 -0.157 1.014 C12 4VE 8 4VE C13 C8 C 0 1 Y N N 26.342 32.521 36.012 -5.786 0.078 0.542 C13 4VE 9 4VE C15 C9 C 0 1 Y N N 23.255 37.090 37.811 -0.371 2.023 -0.510 C15 4VE 10 4VE C16 C10 C 0 1 Y N N 24.315 37.751 38.417 -0.515 3.392 -0.390 C16 4VE 11 4VE C19 C11 C 0 1 N N N 23.086 41.330 38.582 2.952 4.437 0.680 C19 4VE 12 4VE C22 C12 C 0 1 N N N 19.624 39.504 37.665 3.431 0.376 -0.055 C22 4VE 13 4VE C24 C13 C 0 1 Y N N 18.497 40.203 37.015 4.640 -0.271 0.303 C24 4VE 14 4VE C25 C14 C 0 1 Y N N 18.476 40.974 35.886 5.687 0.270 1.031 C25 4VE 15 4VE C27 C15 C 0 1 Y N N 16.432 40.950 36.609 6.244 -1.771 0.539 C27 4VE 16 4VE C28 C16 C 0 1 Y N N 15.054 41.089 36.867 6.874 -3.020 0.385 C28 4VE 17 4VE C31 C17 C 0 1 Y N N 16.600 39.572 38.582 4.377 -2.564 -0.683 C31 4VE 18 4VE N32 N2 N 0 1 Y N N 17.184 40.180 37.490 5.005 -1.570 -0.001 N32 4VE 19 4VE N6 N3 N 0 1 Y N N 24.466 33.627 35.640 -3.853 -0.442 -0.412 N6 4VE 20 4VE C9 C18 C 0 1 Y N N 26.318 30.990 33.764 -6.905 -2.451 0.317 C9 4VE 21 4VE F10 F1 F 0 1 N N N 26.312 30.220 32.641 -7.461 -3.678 0.211 F10 4VE 22 4VE O14 O1 O 0 1 Y N N 26.186 33.363 37.068 -4.985 1.168 0.514 O14 4VE 23 4VE C17 C19 C 0 1 Y N N 24.249 39.114 38.659 0.560 4.173 -0.005 C17 4VE 24 4VE C18 C20 C 0 1 Y N N 23.120 39.851 38.302 1.781 3.586 0.262 C18 4VE 25 4VE C20 C21 C 0 1 Y N N 22.053 39.188 37.692 1.929 2.210 0.143 C20 4VE 26 4VE N21 N4 N 0 1 N N N 20.881 39.877 37.306 3.164 1.612 0.412 N21 4VE 27 4VE O23 O2 O 0 1 N N N 19.426 38.620 38.498 2.633 -0.184 -0.785 O23 4VE 28 4VE N26 N5 N 0 1 Y N N 17.203 41.435 35.635 6.626 -0.654 1.156 N26 4VE 29 4VE C29 C22 C 0 1 Y N N 14.484 40.470 37.970 6.236 -4.010 -0.300 C29 4VE 30 4VE C30 C23 C 0 1 Y N N 15.262 39.715 38.821 4.965 -3.771 -0.841 C30 4VE 31 4VE C33 C24 C 0 1 Y N N 22.136 37.826 37.457 0.846 1.428 -0.239 C33 4VE 32 4VE H35 H1 H 0 1 N N N 21.273 35.332 38.308 -2.562 0.641 -2.751 H35 4VE 33 4VE H34 H2 H 0 1 N N N 22.200 33.811 38.081 -1.887 2.288 -2.742 H34 4VE 34 4VE H36 H3 H 0 1 N N N 22.597 34.909 39.446 -0.808 0.885 -2.932 H36 4VE 35 4VE H3 H4 H 0 1 N N N 22.929 35.473 36.473 -1.371 0.141 -0.635 H3 4VE 36 4VE H37 H5 H 0 1 N N N 24.551 34.506 38.557 -2.817 2.596 0.007 H37 4VE 37 4VE H38 H6 H 0 1 N N N 24.481 31.963 33.241 -5.076 -3.039 -0.619 H38 4VE 38 4VE H39 H7 H 0 1 N N N 28.149 30.139 34.459 -8.619 -1.598 1.275 H39 4VE 39 4VE H40 H8 H 0 1 N N N 28.184 31.535 36.521 -7.632 0.644 1.466 H40 4VE 40 4VE H41 H9 H 0 1 N N N 25.198 37.199 38.702 -1.469 3.854 -0.598 H41 4VE 41 4VE H43 H10 H 0 1 N N N 22.661 41.505 39.582 2.964 4.529 1.766 H43 4VE 42 4VE H45 H11 H 0 1 N N N 24.108 41.734 38.542 3.878 3.971 0.344 H45 4VE 43 4VE H44 H12 H 0 1 N N N 22.464 41.832 37.826 2.859 5.427 0.233 H44 4VE 44 4VE H47 H13 H 0 1 N N N 19.339 41.192 35.275 5.730 1.274 1.428 H47 4VE 45 4VE H48 H14 H 0 1 N N N 14.439 41.679 36.204 7.853 -3.191 0.807 H48 4VE 46 4VE H51 H15 H 0 1 N N N 17.204 38.979 39.253 3.397 -2.387 -1.103 H51 4VE 47 4VE H42 H16 H 0 1 N N N 25.083 39.612 39.130 0.444 5.243 0.087 H42 4VE 48 4VE H46 H17 H 0 1 N N N 20.983 40.690 36.733 3.828 2.086 0.936 H46 4VE 49 4VE H49 H18 H 0 1 N N N 13.427 40.580 38.162 6.707 -4.974 -0.425 H49 4VE 50 4VE H50 H19 H 0 1 N N N 14.813 39.235 39.678 4.456 -4.552 -1.386 H50 4VE 51 4VE H52 H20 H 0 1 N N N 21.305 37.323 36.984 0.958 0.358 -0.332 H52 4VE 52 # 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 4VE F10 C9 SING N N 1 4VE C9 C8 DOUB Y N 2 4VE C9 C11 SING Y N 3 4VE C8 C7 SING Y N 4 4VE C11 C12 DOUB Y N 5 4VE C7 N6 SING Y N 6 4VE C7 C13 DOUB Y N 7 4VE N26 C25 SING Y N 8 4VE N26 C27 DOUB Y N 9 4VE N6 C5 DOUB Y N 10 4VE C12 C13 SING Y N 11 4VE C25 C24 DOUB Y N 12 4VE C13 O14 SING Y N 13 4VE C27 C28 SING Y N 14 4VE C27 N32 SING Y N 15 4VE C5 O14 SING Y N 16 4VE C5 N4 SING N N 17 4VE C28 C29 DOUB Y N 18 4VE C24 N32 SING Y N 19 4VE C24 C22 SING N N 20 4VE N21 C22 SING N N 21 4VE N21 C20 SING N N 22 4VE C33 C20 DOUB Y N 23 4VE C33 C15 SING Y N 24 4VE N32 C31 SING Y N 25 4VE C2 N4 SING N N 26 4VE C2 C15 SING N N 27 4VE C2 C1 SING N N 28 4VE C22 O23 DOUB N N 29 4VE C20 C18 SING Y N 30 4VE C15 C16 DOUB Y N 31 4VE C29 C30 SING Y N 32 4VE C18 C19 SING N N 33 4VE C18 C17 DOUB Y N 34 4VE C16 C17 SING Y N 35 4VE C31 C30 DOUB Y N 36 4VE C1 H35 SING N N 37 4VE C1 H34 SING N N 38 4VE C1 H36 SING N N 39 4VE C2 H3 SING N N 40 4VE N4 H37 SING N N 41 4VE C8 H38 SING N N 42 4VE C11 H39 SING N N 43 4VE C12 H40 SING N N 44 4VE C16 H41 SING N N 45 4VE C19 H43 SING N N 46 4VE C19 H45 SING N N 47 4VE C19 H44 SING N N 48 4VE C25 H47 SING N N 49 4VE C28 H48 SING N N 50 4VE C31 H51 SING N N 51 4VE C17 H42 SING N N 52 4VE N21 H46 SING N N 53 4VE C29 H49 SING N N 54 4VE C30 H50 SING N N 55 4VE C33 H52 SING N N 56 # 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 4VE SMILES ACDLabs 12.01 "CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5" 4VE InChI InChI 1.03 "InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1" 4VE InChIKey InChI 1.03 YLTBELFOTTYXRF-HNNXBMFYSA-N 4VE SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3" 4VE SMILES CACTVS 3.385 "C[CH](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3" 4VE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)[C@H](C)Nc4nc5cc(ccc5o4)F" 4VE SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)C(C)Nc4nc5cc(ccc5o4)F" # 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 4VE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide" 4VE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-[(1S)-1-[(5-fluoranyl-1,3-benzoxazol-2-yl)amino]ethyl]-2-methyl-phenyl]imidazo[1,2-a]pyridine-3-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 4VE "Create component" 2015-06-05 EBI 4VE "Initial release" 2015-08-05 RCSB #