data_3P2 # _chem_comp.id 3P2 _chem_comp.name "N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-30 _chem_comp.pdbx_modified_date 2014-10-24 _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 361.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3P2 _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 4WIV _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 3P2 O1 O1 O 0 1 Y N N 12.681 -9.494 -11.100 6.557 0.155 -0.577 O1 3P2 1 3P2 C2 C1 C 0 1 Y N N 13.565 -8.674 -10.485 5.335 -0.089 -1.071 C2 3P2 2 3P2 C3 C2 C 0 1 Y N N 13.058 -7.315 -10.660 4.478 -0.048 -0.008 C3 3P2 3 3P2 C4 C3 C 0 1 Y N N 11.790 -7.488 -11.413 5.327 0.236 1.099 C4 3P2 4 3P2 C5 C4 C 0 1 N N N 10.868 -6.382 -11.838 4.913 0.394 2.539 C5 3P2 5 3P2 C6 C5 C 0 1 N N N 14.793 -9.255 -9.850 4.979 -0.354 -2.511 C6 3P2 6 3P2 C8 C6 C 0 1 Y N N 13.688 -6.085 -10.128 3.008 -0.251 -0.007 C8 3P2 7 3P2 C13 C7 C 0 1 Y N N 13.859 -4.975 -10.938 2.180 0.649 -0.677 C13 3P2 8 3P2 C14 C8 C 0 1 Y N N 15.527 -2.611 -8.560 -1.205 -0.833 -0.006 C14 3P2 9 3P2 C16 C9 C 0 1 Y N N 16.799 -0.806 -8.533 -3.143 -1.815 -0.015 C16 3P2 10 3P2 C18 C10 C 0 1 Y N N 15.838 -2.185 -7.183 -2.164 0.165 0.025 C18 3P2 11 3P2 N1 N1 N 0 1 Y N N 11.640 -8.827 -11.653 6.532 0.331 0.618 N1 3P2 12 3P2 C9 C11 C 0 1 Y N N 14.115 -6.075 -8.802 2.456 -1.344 0.659 C9 3P2 13 3P2 C10 C12 C 0 1 Y N N 14.708 -4.935 -8.287 1.092 -1.534 0.659 C10 3P2 14 3P2 C11 C13 C 0 1 Y N N 14.827 -3.801 -9.086 0.262 -0.630 -0.006 C11 3P2 15 3P2 C12 C14 C 0 1 Y N N 14.447 -3.825 -10.419 0.815 0.461 -0.677 C12 3P2 16 3P2 N2 N2 N 0 1 Y N N 16.180 -1.720 -9.326 -1.838 -2.017 -0.030 N2 3P2 17 3P2 N3 N3 N 0 1 Y N N 16.589 -1.086 -7.224 -3.375 -0.454 0.013 N3 3P2 18 3P2 C25 C15 C 0 1 Y N N 17.573 0.291 -8.901 -4.249 -2.688 -0.033 C25 3P2 19 3P2 N26 N4 N 0 1 Y N N 18.095 1.079 -7.955 -5.466 -2.199 -0.022 N26 3P2 20 3P2 C27 C16 C 0 1 Y N N 17.881 0.795 -6.663 -5.688 -0.881 0.023 C27 3P2 21 3P2 C28 C17 C 0 1 Y N N 17.119 -0.297 -6.281 -4.669 0.001 0.032 C28 3P2 22 3P2 N29 N5 N 0 1 N N N 15.376 -2.775 -6.042 -1.934 1.537 0.062 N29 3P2 23 3P2 C30 C18 C 0 1 N N N 14.106 -2.405 -5.418 -3.197 2.285 0.001 C30 3P2 24 3P2 C31 C19 C 0 1 N N N 13.778 -3.397 -4.302 -3.977 1.867 -1.247 C31 3P2 25 3P2 C32 C20 C 0 1 N N N 14.161 -1.001 -4.824 -4.030 1.983 1.248 C32 3P2 26 3P2 C33 C21 C 0 1 N N N 12.973 -2.420 -6.439 -2.899 3.784 -0.063 C33 3P2 27 3P2 H1 H1 H 0 1 N N N 10.018 -6.806 -12.392 4.952 -0.574 3.037 H1 3P2 28 3P2 H2 H2 H 0 1 N N N 10.498 -5.851 -10.948 5.590 1.088 3.037 H2 3P2 29 3P2 H3 H3 H 0 1 N N N 11.413 -5.678 -12.484 3.896 0.785 2.583 H3 3P2 30 3P2 H4 H4 H 0 1 N N N 14.796 -10.346 -9.987 5.881 -0.320 -3.121 H4 3P2 31 3P2 H5 H5 H 0 1 N N N 15.688 -8.824 -10.321 4.519 -1.338 -2.596 H5 3P2 32 3P2 H6 H6 H 0 1 N N N 14.796 -9.021 -8.775 4.278 0.406 -2.858 H6 3P2 33 3P2 H7 H7 H 0 1 N N N 13.537 -5.001 -11.969 2.609 1.493 -1.197 H7 3P2 34 3P2 H8 H8 H 0 1 N N N 13.985 -6.949 -8.181 3.098 -2.043 1.174 H8 3P2 35 3P2 H9 H9 H 0 1 N N N 15.076 -4.925 -7.272 0.664 -2.381 1.174 H9 3P2 36 3P2 H10 H10 H 0 1 N N N 14.605 -2.961 -11.048 0.174 1.159 -1.195 H10 3P2 37 3P2 H11 H11 H 0 1 N N N 17.751 0.504 -9.945 -4.095 -3.757 -0.055 H11 3P2 38 3P2 H12 H12 H 0 1 N N N 18.312 1.431 -5.904 -6.705 -0.516 0.031 H12 3P2 39 3P2 H13 H13 H 0 1 N N N 16.954 -0.509 -5.235 -4.871 1.062 0.054 H13 3P2 40 3P2 H14 H14 H 0 1 N N N 15.311 -3.752 -6.243 -1.402 1.793 0.880 H14 3P2 41 3P2 H15 H15 H 0 1 N N N 14.589 -3.395 -3.559 -3.825 0.803 -1.431 H15 3P2 42 3P2 H16 H16 H 0 1 N N N 12.835 -3.104 -3.817 -5.039 2.060 -1.094 H16 3P2 43 3P2 H17 H17 H 0 1 N N N 13.673 -4.406 -4.728 -3.624 2.438 -2.105 H17 3P2 44 3P2 H18 H18 H 0 1 N N N 14.969 -0.949 -4.080 -3.689 2.610 2.072 H18 3P2 45 3P2 H19 H19 H 0 1 N N N 14.352 -0.271 -5.625 -5.080 2.191 1.043 H19 3P2 46 3P2 H20 H20 H 0 1 N N N 13.201 -0.770 -4.339 -3.912 0.933 1.518 H20 3P2 47 3P2 H21 H21 H 0 1 N N N 12.031 -2.139 -5.946 -2.306 4.000 -0.952 H21 3P2 48 3P2 H22 H22 H 0 1 N N N 13.194 -1.702 -7.243 -3.836 4.339 -0.109 H22 3P2 49 3P2 H23 H23 H 0 1 N N N 12.877 -3.430 -6.865 -2.343 4.083 0.826 H23 3P2 50 # 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 3P2 C5 C4 SING N N 1 3P2 N1 C4 DOUB Y N 2 3P2 N1 O1 SING Y N 3 3P2 C4 C3 SING Y N 4 3P2 O1 C2 SING Y N 5 3P2 C13 C12 DOUB Y N 6 3P2 C13 C8 SING Y N 7 3P2 C3 C2 DOUB Y N 8 3P2 C3 C8 SING N N 9 3P2 C2 C6 SING N N 10 3P2 C12 C11 SING Y N 11 3P2 C8 C9 DOUB Y N 12 3P2 N2 C14 SING Y N 13 3P2 N2 C16 DOUB Y N 14 3P2 C11 C14 SING N N 15 3P2 C11 C10 DOUB Y N 16 3P2 C25 C16 SING Y N 17 3P2 C25 N26 DOUB Y N 18 3P2 C9 C10 SING Y N 19 3P2 C14 C18 DOUB Y N 20 3P2 C16 N3 SING Y N 21 3P2 N26 C27 SING Y N 22 3P2 N3 C18 SING Y N 23 3P2 N3 C28 SING Y N 24 3P2 C18 N29 SING N N 25 3P2 C27 C28 DOUB Y N 26 3P2 C33 C30 SING N N 27 3P2 N29 C30 SING N N 28 3P2 C30 C32 SING N N 29 3P2 C30 C31 SING N N 30 3P2 C5 H1 SING N N 31 3P2 C5 H2 SING N N 32 3P2 C5 H3 SING N N 33 3P2 C6 H4 SING N N 34 3P2 C6 H5 SING N N 35 3P2 C6 H6 SING N N 36 3P2 C13 H7 SING N N 37 3P2 C9 H8 SING N N 38 3P2 C10 H9 SING N N 39 3P2 C12 H10 SING N N 40 3P2 C25 H11 SING N N 41 3P2 C27 H12 SING N N 42 3P2 C28 H13 SING N N 43 3P2 N29 H14 SING N N 44 3P2 C31 H15 SING N N 45 3P2 C31 H16 SING N N 46 3P2 C31 H17 SING N N 47 3P2 C32 H18 SING N N 48 3P2 C32 H19 SING N N 49 3P2 C32 H20 SING N N 50 3P2 C33 H21 SING N N 51 3P2 C33 H22 SING N N 52 3P2 C33 H23 SING N N 53 # 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 3P2 SMILES ACDLabs 12.01 "n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4" 3P2 InChI InChI 1.03 "InChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3" 3P2 InChIKey InChI 1.03 YXPVTKHEWGXKEY-UHFFFAOYSA-N 3P2 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C" 3P2 SMILES CACTVS 3.385 "Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C" 3P2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C" 3P2 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)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 3P2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine" 3P2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3P2 "Create component" 2014-09-30 RCSB 3P2 "Initial release" 2014-10-29 RCSB #