data_OO7 # _chem_comp.id OO7 _chem_comp.name "N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F3 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-06-26 _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 485.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OO7 _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 6PL4 _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 OO7 C2 C1 C 0 1 N N N 16.633 -19.919 -24.746 3.509 -2.664 -1.552 C2 OO7 1 OO7 C6 C2 C 0 1 Y N N 18.023 -21.547 -23.701 3.565 -0.540 -0.486 C6 OO7 2 OO7 C7 C3 C 0 1 Y N N 18.901 -20.901 -22.832 4.803 -0.896 0.031 C7 OO7 3 OO7 C8 C4 C 0 1 Y N N 19.348 -21.531 -21.682 5.488 -0.015 0.845 C8 OO7 4 OO7 C12 C5 C 0 1 N N N 18.826 -24.297 -17.986 7.292 3.961 1.984 C12 OO7 5 OO7 C15 C6 C 0 1 N N N 16.654 -23.478 -24.432 1.675 1.088 -0.743 C15 OO7 6 OO7 C17 C7 C 0 1 N N N 16.529 -25.971 -24.554 -0.678 0.676 -0.262 C17 OO7 7 OO7 C21 C8 C 0 1 Y N N 17.303 -29.195 -24.277 -4.084 -0.391 0.443 C21 OO7 8 OO7 N22 N1 N 0 1 Y N N 17.045 -30.386 -24.833 -5.184 0.285 0.076 N22 OO7 9 OO7 C23 C9 C 0 1 Y N N 15.839 -30.386 -25.344 -4.835 1.485 -0.353 C23 OO7 10 OO7 C24 C10 C 0 1 Y N N 15.090 -31.365 -26.030 -5.576 2.581 -0.842 C24 OO7 11 OO7 C27 C11 C 0 1 Y N N 13.304 -29.863 -26.212 -3.624 3.787 -1.115 C27 OO7 12 OO7 C30 C12 C 0 1 Y N N 18.553 -28.884 -23.555 -4.050 -1.773 0.978 C30 OO7 13 OO7 C31 C13 C 0 1 Y N N 19.723 -29.591 -23.843 -2.986 -2.618 0.667 C31 OO7 14 OO7 C32 C14 C 0 1 Y N N 20.882 -29.319 -23.137 -2.959 -3.903 1.168 C32 OO7 15 OO7 C33 C15 C 0 1 Y N N 20.871 -28.386 -22.111 -3.986 -4.354 1.978 C33 OO7 16 OO7 C34 C16 C 0 1 Y N N 19.703 -27.719 -21.783 -5.045 -3.520 2.290 C34 OO7 17 OO7 C35 C17 C 0 1 Y N N 18.547 -27.969 -22.489 -5.079 -2.231 1.800 C35 OO7 18 OO7 F1 F1 F 0 1 N N N 15.604 -20.334 -23.906 4.735 -2.451 -2.189 F1 OO7 19 OO7 F3 F2 F 0 1 N N N 16.141 -19.688 -26.017 2.679 -3.427 -2.381 F3 OO7 20 OO7 F4 F3 F 0 1 N N N 17.235 -18.769 -24.264 3.720 -3.347 -0.349 F4 OO7 21 OO7 O5 O1 O 0 1 N N N 17.607 -20.931 -24.841 2.886 -1.407 -1.283 O5 OO7 22 OO7 C9 C18 C 0 1 Y N N 18.932 -22.821 -21.401 4.942 1.219 1.145 C9 OO7 23 OO7 C10 C19 C 0 1 N N N 19.450 -23.492 -20.145 5.692 2.177 2.035 C10 OO7 24 OO7 O11 O2 O 0 1 N N N 18.478 -23.488 -19.106 6.533 3.011 1.234 O11 OO7 25 OO7 C13 C20 C 0 1 Y N N 18.059 -23.477 -22.275 3.709 1.576 0.631 C13 OO7 26 OO7 C14 C21 C 0 1 Y N N 17.598 -22.840 -23.431 3.019 0.699 -0.184 C14 OO7 27 OO7 N16 N2 N 0 1 N N N 16.186 -24.788 -24.006 0.615 0.467 0.055 N16 OO7 28 OO7 O18 O3 O 0 1 N N N 17.305 -26.039 -25.485 -0.965 1.380 -1.211 O18 OO7 29 OO7 N19 N3 N 0 1 N N N 15.970 -27.083 -24.019 -1.653 0.105 0.472 N19 OO7 30 OO7 C20 C22 C 0 1 Y N N 16.186 -28.394 -24.454 -2.988 0.425 0.228 C20 OO7 31 OO7 C25 C23 C 0 1 N N N 15.677 -32.732 -26.272 -7.076 2.491 -0.951 C25 OO7 32 OO7 N26 N4 N 0 1 Y N N 13.863 -31.071 -26.419 -4.954 3.678 -1.201 N26 OO7 33 OO7 C28 C24 C 0 1 Y N N 13.989 -28.887 -25.569 -2.866 2.769 -0.659 C28 OO7 34 OO7 N29 N5 N 0 1 Y N N 15.266 -29.145 -25.121 -3.464 1.600 -0.266 N29 OO7 35 OO7 H1 H1 H 0 1 N N N 19.236 -19.899 -23.058 5.229 -1.860 -0.203 H1 OO7 36 OO7 H2 H2 H 0 1 N N N 20.018 -21.018 -21.008 6.451 -0.291 1.248 H2 OO7 37 OO7 H3 H3 H 0 1 N N N 18.028 -24.241 -17.231 7.904 4.554 1.305 H3 OO7 38 OO7 H4 H4 H 0 1 N N N 18.950 -25.340 -18.312 6.615 4.617 2.531 H4 OO7 39 OO7 H5 H5 H 0 1 N N N 19.769 -23.934 -17.551 7.937 3.436 2.689 H5 OO7 40 OO7 H6 H6 H 0 1 N N N 17.180 -23.587 -25.392 1.568 2.172 -0.710 H6 OO7 41 OO7 H7 H7 H 0 1 N N N 15.783 -22.819 -24.564 1.599 0.747 -1.776 H7 OO7 42 OO7 H8 H8 H 0 1 N N N 12.300 -29.671 -26.562 -3.147 4.705 -1.424 H8 OO7 43 OO7 H9 H9 H 0 1 N N N 19.723 -30.347 -24.614 -2.184 -2.267 0.034 H9 OO7 44 OO7 H10 H10 H 0 1 N N N 21.798 -29.835 -23.386 -2.135 -4.558 0.928 H10 OO7 45 OO7 H11 H11 H 0 1 N N N 21.779 -28.178 -21.565 -3.961 -5.361 2.368 H11 OO7 46 OO7 H12 H12 H 0 1 N N N 19.698 -27.003 -20.974 -5.844 -3.878 2.922 H12 OO7 47 OO7 H13 H13 H 0 1 N N N 17.633 -27.460 -22.222 -5.904 -1.579 2.048 H13 OO7 48 OO7 H14 H14 H 0 1 N N N 19.715 -24.533 -20.381 4.981 2.797 2.582 H14 OO7 49 OO7 H15 H15 H 0 1 N N N 20.345 -22.955 -19.798 6.303 1.615 2.741 H15 OO7 50 OO7 H16 H16 H 0 1 N N N 17.738 -24.484 -22.055 3.285 2.540 0.868 H16 OO7 51 OO7 H17 H17 H 0 1 N N N 15.550 -24.813 -23.234 0.844 -0.094 0.812 H17 OO7 52 OO7 H18 H18 H 0 1 N N N 15.349 -26.955 -23.246 -1.426 -0.528 1.171 H18 OO7 53 OO7 H19 H19 H 0 1 N N N 14.938 -33.363 -26.788 -7.529 2.835 -0.021 H19 OO7 54 OO7 H20 H20 H 0 1 N N N 16.579 -32.639 -26.895 -7.418 3.118 -1.775 H20 OO7 55 OO7 H21 H21 H 0 1 N N N 15.943 -33.192 -25.309 -7.366 1.457 -1.136 H21 OO7 56 OO7 H22 H22 H 0 1 N N N 13.539 -27.918 -25.409 -1.793 2.875 -0.604 H22 OO7 57 # # 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 OO7 N26 C27 SING Y N 1 OO7 N26 C24 DOUB Y N 2 OO7 C25 C24 SING N N 3 OO7 C27 C28 DOUB Y N 4 OO7 C24 C23 SING Y N 5 OO7 F3 C2 SING N N 6 OO7 C28 N29 SING Y N 7 OO7 O18 C17 DOUB N N 8 OO7 C23 N29 SING Y N 9 OO7 C23 N22 DOUB Y N 10 OO7 N29 C20 SING Y N 11 OO7 O5 C2 SING N N 12 OO7 O5 C6 SING N N 13 OO7 N22 C21 SING Y N 14 OO7 C2 F4 SING N N 15 OO7 C2 F1 SING N N 16 OO7 C17 N19 SING N N 17 OO7 C17 N16 SING N N 18 OO7 C20 C21 DOUB Y N 19 OO7 C20 N19 SING N N 20 OO7 C15 N16 SING N N 21 OO7 C15 C14 SING N N 22 OO7 C21 C30 SING N N 23 OO7 C31 C30 DOUB Y N 24 OO7 C31 C32 SING Y N 25 OO7 C6 C14 DOUB Y N 26 OO7 C6 C7 SING Y N 27 OO7 C30 C35 SING Y N 28 OO7 C14 C13 SING Y N 29 OO7 C32 C33 DOUB Y N 30 OO7 C7 C8 DOUB Y N 31 OO7 C35 C34 DOUB Y N 32 OO7 C13 C9 DOUB Y N 33 OO7 C33 C34 SING Y N 34 OO7 C8 C9 SING Y N 35 OO7 C9 C10 SING N N 36 OO7 C10 O11 SING N N 37 OO7 O11 C12 SING N N 38 OO7 C7 H1 SING N N 39 OO7 C8 H2 SING N N 40 OO7 C12 H3 SING N N 41 OO7 C12 H4 SING N N 42 OO7 C12 H5 SING N N 43 OO7 C15 H6 SING N N 44 OO7 C15 H7 SING N N 45 OO7 C27 H8 SING N N 46 OO7 C31 H9 SING N N 47 OO7 C32 H10 SING N N 48 OO7 C33 H11 SING N N 49 OO7 C34 H12 SING N N 50 OO7 C35 H13 SING N N 51 OO7 C10 H14 SING N N 52 OO7 C10 H15 SING N N 53 OO7 C13 H16 SING N N 54 OO7 N16 H17 SING N N 55 OO7 N19 H18 SING N N 56 OO7 C25 H19 SING N N 57 OO7 C25 H20 SING N N 58 OO7 C25 H21 SING N N 59 OO7 C28 H22 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 OO7 SMILES ACDLabs 12.01 "C(F)(F)(F)Oc4c(CNC(Nc2c(c1ccccc1)nc3n2ccnc3C)=O)cc(cc4)COC" OO7 InChI InChI 1.03 "InChI=1S/C24H22F3N5O3/c1-15-21-30-20(17-6-4-3-5-7-17)22(32(21)11-10-28-15)31-23(33)29-13-18-12-16(14-34-2)8-9-19(18)35-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,29,31,33)" OO7 InChIKey InChI 1.03 KNZNJSNITSGMNY-UHFFFAOYSA-N OO7 SMILES_CANONICAL CACTVS 3.385 "COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1" OO7 SMILES CACTVS 3.385 "COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1" OO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4" OO7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4" # # 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 OO7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea" OO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[[5-(methoxymethyl)-2-(trifluoromethyloxy)phenyl]methyl]-3-(8-methyl-2-phenyl-imidazo[1,2-a]pyrazin-3-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OO7 "Create component" 2019-07-02 RCSB OO7 "Initial release" 2020-07-01 RCSB ##