data_DI1 # _chem_comp.id DI1 _chem_comp.name "4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 F3 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2014-09-05 _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 552.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI1 _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 4BKI _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 DI1 C01 C01 C 0 1 N N N -8.931 38.309 11.817 -6.074 5.276 1.842 C01 DI1 1 DI1 C02 C02 C 0 1 N N N -7.690 37.504 11.523 -6.849 3.959 1.769 C02 DI1 2 DI1 N03 N03 N 0 1 N N N -7.085 36.907 12.519 -6.338 3.151 0.654 N03 DI1 3 DI1 C04 C04 C 0 1 N N N -6.867 37.676 13.637 -7.205 1.992 0.402 C04 DI1 4 DI1 C05 C05 C 0 1 N N N -5.987 36.955 14.669 -6.684 1.223 -0.814 C05 DI1 5 DI1 N06 N06 N 0 1 N N N -4.835 36.384 14.145 -5.300 0.797 -0.565 N06 DI1 6 DI1 C07 C07 C 0 1 N N N -5.093 35.606 13.054 -4.433 1.957 -0.314 C07 DI1 7 DI1 C08 C08 C 0 1 N N N -5.889 36.386 12.035 -4.954 2.726 0.903 C08 DI1 8 DI1 C09 C09 C 0 1 N N N -4.096 35.767 15.080 -4.789 -0.010 -1.681 C09 DI1 9 DI1 C10 C10 C 0 1 Y N N -2.678 35.457 14.597 -3.472 -0.630 -1.290 C10 DI1 10 DI1 C11 C11 C 0 1 Y N N -1.991 36.425 13.841 -2.287 -0.059 -1.722 C11 DI1 11 DI1 C12 C12 C 0 1 Y N N -0.698 36.146 13.359 -1.078 -0.622 -1.368 C12 DI1 12 DI1 C13 C13 C 0 1 Y N N -0.092 34.890 13.645 -1.051 -1.769 -0.573 C13 DI1 13 DI1 C14 C14 C 0 1 Y N N -0.755 33.929 14.384 -2.250 -2.339 -0.141 C14 DI1 14 DI1 C15 C15 C 0 1 Y N N -2.044 34.203 14.864 -3.452 -1.763 -0.498 C15 DI1 15 DI1 C16 C16 C 0 1 N N N -2.717 33.039 15.655 -4.747 -2.374 -0.027 C16 DI1 16 DI1 F17 F17 F 0 1 N N N -3.148 33.480 16.858 -4.474 -3.502 0.754 F17 DI1 17 DI1 F18 F18 F 0 1 N N N -1.869 31.984 15.786 -5.453 -1.439 0.737 F18 DI1 18 DI1 F19 F19 F 0 1 N N N -3.755 32.609 14.936 -5.516 -2.748 -1.134 F19 DI1 19 DI1 C20 C20 C 0 1 N N N 1.319 34.512 13.143 0.240 -2.377 -0.191 C20 DI1 20 DI1 N21 N21 N 0 1 N N N 2.262 35.559 12.943 1.396 -1.824 -0.610 N21 DI1 21 DI1 C22 C22 C 0 1 Y N N 3.640 35.336 12.476 2.619 -2.349 -0.180 C22 DI1 22 DI1 C23 C23 C 0 1 Y N N 4.627 36.134 13.105 2.758 -3.717 0.016 C23 DI1 23 DI1 C24 C24 C 0 1 Y N N 5.923 36.010 12.724 3.966 -4.236 0.441 C24 DI1 24 DI1 C25 C25 C 0 1 Y N N 6.268 35.087 11.720 5.038 -3.395 0.673 C25 DI1 25 DI1 C26 C26 C 0 1 N N N 7.755 35.015 11.386 6.354 -3.965 1.136 C26 DI1 26 DI1 C27 C27 C 0 1 Y N N 5.270 34.275 11.049 4.905 -2.028 0.479 C27 DI1 27 DI1 C28 C28 C 0 1 Y N N 3.971 34.423 11.445 3.696 -1.504 0.047 C28 DI1 28 DI1 O29 O29 O 0 1 N N N 5.571 33.319 9.971 5.960 -1.202 0.707 O29 DI1 29 DI1 C30 C30 C 0 1 Y N N 6.226 32.133 10.419 5.753 0.138 0.618 C30 DI1 30 DI1 C31 C31 C 0 1 Y N N 6.150 32.074 11.820 4.937 0.780 1.538 C31 DI1 31 DI1 C32 C32 C 0 1 Y N N 6.674 31.048 12.518 4.724 2.140 1.450 C32 DI1 32 DI1 C33 C33 C 0 1 Y N N 7.307 30.012 11.866 5.329 2.880 0.436 C33 DI1 33 DI1 C34 C34 C 0 1 Y N N 7.420 29.958 10.475 6.145 2.228 -0.480 C34 DI1 34 DI1 C35 C35 C 0 1 N N N 8.163 28.679 10.279 6.642 3.288 -1.436 C35 DI1 35 DI1 C36 C36 C 0 1 N N N 8.408 28.061 11.598 6.006 4.566 -0.934 C36 DI1 36 DI1 N37 N37 N 0 1 N N N 7.896 28.874 12.582 5.269 4.245 0.143 N37 DI1 37 DI1 O38 O38 O 0 1 N N N 8.972 27.032 11.932 6.137 5.673 -1.412 O38 DI1 38 DI1 C39 C39 C 0 1 Y N N 6.864 31.059 9.675 6.363 0.872 -0.391 C39 DI1 39 DI1 O40 O40 O 0 1 N N N 1.538 33.336 12.906 0.261 -3.376 0.502 O40 DI1 40 DI1 H011 H011 H 0 0 N N N -9.317 38.743 10.883 -6.201 5.825 0.909 H011 DI1 41 DI1 H012 H012 H 0 0 N N N -9.696 37.655 12.260 -6.454 5.875 2.670 H012 DI1 42 DI1 H013 H013 H 0 0 N N N -8.686 39.116 12.523 -5.016 5.067 2.000 H013 DI1 43 DI1 H021 H021 H 0 0 N N N -7.972 36.725 10.799 -6.722 3.411 2.703 H021 DI1 44 DI1 H022 H022 H 0 0 N N N -6.961 38.187 11.062 -7.907 4.168 1.612 H022 DI1 45 DI1 H041 H041 H 0 0 N N N -6.368 38.609 13.335 -7.201 1.339 1.275 H041 DI1 46 DI1 H042 H042 H 0 0 N N N -7.836 37.912 14.100 -8.222 2.334 0.208 H042 DI1 47 DI1 H081 H081 H 0 0 N N N -6.120 35.717 11.193 -4.329 3.602 1.074 H081 DI1 48 DI1 H082 H082 H 0 0 N N N -5.268 37.222 11.679 -4.924 2.081 1.781 H082 DI1 49 DI1 H051 H051 H 0 0 N N N -5.690 37.685 15.437 -7.309 0.346 -0.985 H051 DI1 50 DI1 H052 H052 H 0 0 N N N -6.585 36.157 15.133 -6.714 1.868 -1.692 H052 DI1 51 DI1 H071 H071 H 0 0 N N N -4.142 35.284 12.604 -3.416 1.615 -0.120 H071 DI1 52 DI1 H072 H072 H 0 0 N N N -5.669 34.722 13.366 -4.437 2.610 -1.186 H072 DI1 53 DI1 H091 H091 H 0 0 N N N -4.033 36.417 15.965 -5.504 -0.797 -1.918 H091 DI1 54 DI1 H092 H092 H 0 0 N N N -4.590 34.823 15.353 -4.646 0.626 -2.555 H092 DI1 55 DI1 H11 H11 H 0 1 N N N -2.454 37.378 13.631 -2.309 0.828 -2.337 H11 DI1 56 DI1 H12 H12 H 0 1 N N N -0.167 36.883 12.774 -0.154 -0.176 -1.706 H12 DI1 57 DI1 H14 H14 H 0 1 N N N -0.286 32.978 14.590 -2.236 -3.227 0.474 H14 DI1 58 DI1 H21 H21 H 0 1 N N N 1.973 36.498 13.130 1.379 -1.062 -1.210 H21 DI1 59 DI1 H23 H23 H 0 1 N N N 4.351 36.834 13.880 1.921 -4.376 -0.164 H23 DI1 60 DI1 H28 H28 H 0 1 N N N 3.194 33.842 10.970 3.591 -0.440 -0.108 H28 DI1 61 DI1 H24 H24 H 0 1 N N N 6.686 36.617 13.189 4.072 -5.300 0.593 H24 DI1 62 DI1 H261 H261 H 0 0 N N N 8.238 34.259 12.023 6.969 -4.212 0.270 H261 DI1 63 DI1 H262 H262 H 0 0 N N N 7.880 34.738 10.329 6.872 -3.229 1.751 H262 DI1 64 DI1 H263 H263 H 0 0 N N N 8.219 35.996 11.565 6.174 -4.866 1.722 H263 DI1 65 DI1 H31 H31 H 0 1 N N N 5.657 32.874 12.353 4.465 0.212 2.326 H31 DI1 66 DI1 H39 H39 H 0 1 N N N 6.926 31.069 8.597 7.003 0.379 -1.108 H39 DI1 67 DI1 H32 H32 H 0 1 N N N 6.598 31.037 13.595 4.087 2.633 2.170 H32 DI1 68 DI1 H37 H37 H 0 1 N N N 7.920 28.723 13.570 4.754 4.886 0.657 H37 DI1 69 DI1 H351 H351 H 0 0 N N N 7.566 27.997 9.657 7.729 3.360 -1.395 H351 DI1 70 DI1 H352 H352 H 0 0 N N N 9.123 28.882 9.782 6.311 3.070 -2.452 H352 DI1 71 # 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 DI1 C01 C02 SING N N 1 DI1 C02 N03 SING N N 2 DI1 N03 C04 SING N N 3 DI1 N03 C08 SING N N 4 DI1 C04 C05 SING N N 5 DI1 C05 N06 SING N N 6 DI1 N06 C07 SING N N 7 DI1 N06 C09 SING N N 8 DI1 C07 C08 SING N N 9 DI1 C09 C10 SING N N 10 DI1 C10 C11 SING Y N 11 DI1 C10 C15 DOUB Y N 12 DI1 C11 C12 DOUB Y N 13 DI1 C12 C13 SING Y N 14 DI1 C13 C14 DOUB Y N 15 DI1 C13 C20 SING N N 16 DI1 C14 C15 SING Y N 17 DI1 C15 C16 SING N N 18 DI1 C16 F17 SING N N 19 DI1 C16 F18 SING N N 20 DI1 C16 F19 SING N N 21 DI1 C20 N21 SING N N 22 DI1 C20 O40 DOUB N N 23 DI1 N21 C22 SING N N 24 DI1 C22 C23 SING Y N 25 DI1 C22 C28 DOUB Y N 26 DI1 C23 C24 DOUB Y N 27 DI1 C24 C25 SING Y N 28 DI1 C25 C26 SING N N 29 DI1 C25 C27 DOUB Y N 30 DI1 C27 C28 SING Y N 31 DI1 C27 O29 SING N N 32 DI1 O29 C30 SING N N 33 DI1 C30 C31 SING Y N 34 DI1 C30 C39 DOUB Y N 35 DI1 C31 C32 DOUB Y N 36 DI1 C32 C33 SING Y N 37 DI1 C33 C34 DOUB Y N 38 DI1 C33 N37 SING N N 39 DI1 C34 C35 SING N N 40 DI1 C34 C39 SING Y N 41 DI1 C35 C36 SING N N 42 DI1 C36 N37 SING N N 43 DI1 C36 O38 DOUB N N 44 DI1 C01 H011 SING N N 45 DI1 C01 H012 SING N N 46 DI1 C01 H013 SING N N 47 DI1 C02 H021 SING N N 48 DI1 C02 H022 SING N N 49 DI1 C04 H041 SING N N 50 DI1 C04 H042 SING N N 51 DI1 C08 H081 SING N N 52 DI1 C08 H082 SING N N 53 DI1 C05 H051 SING N N 54 DI1 C05 H052 SING N N 55 DI1 C07 H071 SING N N 56 DI1 C07 H072 SING N N 57 DI1 C09 H091 SING N N 58 DI1 C09 H092 SING N N 59 DI1 C11 H11 SING N N 60 DI1 C12 H12 SING N N 61 DI1 C14 H14 SING N N 62 DI1 N21 H21 SING N N 63 DI1 C23 H23 SING N N 64 DI1 C28 H28 SING N N 65 DI1 C24 H24 SING N N 66 DI1 C26 H261 SING N N 67 DI1 C26 H262 SING N N 68 DI1 C26 H263 SING N N 69 DI1 C31 H31 SING N N 70 DI1 C39 H39 SING N N 71 DI1 C32 H32 SING N N 72 DI1 N37 H37 SING N N 73 DI1 C35 H351 SING N N 74 DI1 C35 H352 SING N N 75 # 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 DI1 SMILES ACDLabs 12.01 "O=C5Nc4c(cc(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)CN3CCN(CC)CC3)C)cc4)C5" DI1 InChI InChI 1.03 "InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)" DI1 InChIKey InChI 1.03 AOZPVMOOEJAZGK-UHFFFAOYSA-N DI1 SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3" DI1 SMILES CACTVS 3.385 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3" DI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C" DI1 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)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 DI1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide" DI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxidanylidene-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DI1 "Create component" 2013-04-25 EBI DI1 "Initial release" 2013-08-28 RCSB DI1 "Modify descriptor" 2014-09-05 RCSB #