data_O30 # _chem_comp.id O30 _chem_comp.name "N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 F3 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 483.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O30 _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 3O2A _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 O30 F1 F1 F 0 1 N N N 4.315 -1.576 19.245 -5.865 0.885 -2.486 F1 O30 1 O30 C2 C2 C 0 1 N N N 3.440 -2.542 19.344 -6.046 0.498 -1.153 C2 O30 2 O30 F3 F3 F 0 1 N N N 4.130 -3.634 19.546 -6.331 1.625 -0.375 F3 O30 3 O30 F4 F4 F 0 1 N N N 2.674 -2.310 20.384 -7.109 -0.407 -1.071 F4 O30 4 O30 C5 C5 C 0 1 Y N N 2.589 -2.681 18.114 -4.787 -0.158 -0.646 C5 O30 5 O30 N6 N6 N 0 1 Y N N 2.207 -1.546 17.500 -3.657 -0.263 -1.300 N6 O30 6 O30 N7 N7 N 0 1 Y N N 1.435 -1.916 16.367 -2.737 -0.937 -0.483 N7 O30 7 O30 C8 C8 C 0 1 Y N N 1.311 -3.234 16.250 -3.352 -1.229 0.675 C8 O30 8 O30 C9 C9 C 0 1 Y N N 2.051 -3.839 17.371 -4.622 -0.754 0.602 C9 O30 9 O30 C10 C10 C 0 1 N N N 2.155 -5.328 17.582 -5.639 -0.887 1.708 C10 O30 10 O30 C11 C11 C 0 1 N N N 0.975 -5.956 16.845 -5.153 -1.964 2.685 C11 O30 11 O30 C12 C12 C 0 1 N N N 0.786 -5.509 15.386 -3.699 -1.682 3.075 C12 O30 12 O30 C13 C13 C 0 1 N N N 0.568 -4.001 15.197 -2.784 -1.945 1.875 C13 O30 13 O30 C14 C14 C 0 1 N N N 0.858 -0.846 15.533 -1.352 -1.265 -0.831 C14 O30 14 O30 C15 C15 C 0 1 N N N -0.239 -0.233 16.361 -0.447 -0.136 -0.408 C15 O30 15 O30 O16 O16 O 0 1 N N N -0.940 -0.950 17.043 -0.913 0.845 0.130 O16 O30 16 O30 N17 N17 N 0 1 N N N -0.362 1.089 16.311 0.880 -0.218 -0.629 N17 O30 17 O30 C18 C18 C 0 1 Y N N -1.297 1.790 17.031 1.712 0.821 -0.240 C18 O30 18 O30 S19 S19 S 0 1 Y N N -2.428 1.065 18.120 1.186 2.249 0.523 S19 O30 19 O30 C20 C20 C 0 1 Y N N -3.102 2.605 18.516 2.815 2.899 0.615 C20 O30 20 O30 C21 C21 C 0 1 Y N N -2.493 3.761 17.835 3.697 2.047 0.081 C21 O30 21 O30 C22 C22 C 0 1 Y N N -1.390 3.250 16.966 3.068 0.836 -0.412 C22 O30 22 O30 C23 C23 C 0 1 N N N -2.988 5.166 18.103 5.191 2.321 0.010 C23 O30 23 O30 C24 C24 C 0 1 N N N -4.284 5.130 18.951 5.429 3.817 0.226 C24 O30 24 O30 C25 C25 C 0 1 N N N -4.388 4.023 20.018 4.686 4.268 1.488 C25 O30 25 O30 C26 C26 C 0 1 N N N -4.242 2.592 19.494 3.180 4.243 1.216 C26 O30 26 O30 C27 C27 C 0 1 N N N -0.551 4.058 16.048 3.813 -0.262 -1.037 C27 O30 27 O30 O28 O28 O 0 1 N N N 0.504 3.633 15.594 3.998 -0.265 -2.240 O28 O30 28 O30 N29 N29 N 0 1 N N N -1.136 5.195 15.715 4.293 -1.268 -0.278 N29 O30 29 O30 C30 C30 C 0 1 N N N -0.781 6.309 14.858 5.037 -2.365 -0.902 C30 O30 30 O30 C31 C31 C 0 1 N N N -1.630 7.453 15.407 5.466 -3.366 0.172 C31 O30 31 O30 C32 C32 C 0 1 N N N -2.143 8.367 14.303 6.243 -4.511 -0.479 C32 O30 32 O30 N33 N33 N 0 1 N N N -1.628 7.914 13.026 6.655 -5.472 0.552 N33 O30 33 O30 H10 H10 H 0 1 N N N 3.106 -5.708 17.179 -5.740 0.065 2.230 H10 O30 34 O30 H10A H10A H 0 0 N N N 2.110 -5.568 18.655 -6.602 -1.179 1.288 H10A O30 35 O30 H11 H11 H 0 1 N N N 1.132 -7.045 16.839 -5.777 -1.952 3.579 H11 O30 36 O30 H11A H11A H 0 0 N N N 0.061 -5.685 17.394 -5.218 -2.942 2.210 H11A O30 37 O30 H12 H12 H 0 1 N N N 1.693 -5.789 14.830 -3.601 -0.640 3.381 H12 O30 38 O30 H12A H12A H 0 0 N N N -0.099 -6.028 14.989 -3.412 -2.332 3.901 H12A O30 39 O30 H13 H13 H 0 1 N N N -0.506 -3.778 15.276 -2.741 -3.016 1.677 H13 O30 40 O30 H13A H13A H 0 0 N N N 0.937 -3.703 14.204 -1.783 -1.569 2.086 H13A O30 41 O30 H14 H14 H 0 1 N N N 1.621 -0.095 15.279 -1.055 -2.180 -0.317 H14 O30 42 O30 H14A H14A H 0 0 N N N 0.456 -1.257 14.595 -1.272 -1.411 -1.908 H14A O30 43 O30 HN17 HN17 H 0 0 N N N 0.259 1.600 15.717 1.253 -1.003 -1.059 HN17 O30 44 O30 H23 H23 H 0 1 N N N -2.214 5.723 18.651 5.704 1.754 0.787 H23 O30 45 O30 H23A H23A H 0 0 N N N -3.197 5.664 17.145 5.570 2.029 -0.969 H23A O30 46 O30 H24 H24 H 0 1 N N N -4.352 6.093 19.477 6.496 4.003 0.346 H24 O30 47 O30 H24A H24A H 0 0 N N N -5.122 4.986 18.254 5.056 4.373 -0.634 H24A O30 48 O30 H25 H25 H 0 1 N N N -3.585 4.192 20.751 4.919 3.590 2.310 H25 O30 49 O30 H25A H25A H 0 0 N N N -5.380 4.105 20.486 4.994 5.280 1.751 H25A O30 50 O30 H26 H26 H 0 1 N N N -5.169 2.269 18.998 2.921 5.039 0.516 H26 O30 51 O30 H26A H26A H 0 0 N N N -4.029 1.900 20.322 2.637 4.385 2.150 H26A O30 52 O30 HN29 HN29 H 0 0 N N N -2.026 5.314 16.154 4.145 -1.265 0.680 HN29 O30 53 O30 H30 H30 H 0 1 N N N 0.293 6.538 14.914 4.402 -2.865 -1.633 H30 O30 54 O30 H30A H30A H 0 0 N N N -1.015 6.100 13.804 5.920 -1.967 -1.402 H30A O30 55 O30 H31 H31 H 0 1 N N N -2.493 7.026 15.938 6.101 -2.865 0.902 H31 O30 56 O30 H31A H31A H 0 0 N N N -1.013 8.048 16.097 4.583 -3.764 0.671 H31A O30 57 O30 H32 H32 H 0 1 N N N -3.243 8.341 14.286 5.608 -5.012 -1.210 H32 O30 58 O30 H32A H32A H 0 0 N N N -1.804 9.396 14.491 7.127 -4.113 -0.979 H32A O30 59 O30 HN33 HN33 H 0 0 N N N -1.964 8.513 12.299 5.859 -5.808 1.073 HN33 O30 60 O30 HN3A HN3A H 0 0 N N N -0.628 7.938 13.042 7.171 -6.239 0.147 HN3A O30 61 # 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 O30 F1 C2 SING N N 1 O30 C5 C2 SING N N 2 O30 C2 F3 SING N N 3 O30 C2 F4 SING N N 4 O30 C9 C5 SING Y N 5 O30 N6 C5 DOUB Y N 6 O30 N7 N6 SING Y N 7 O30 C14 N7 SING N N 8 O30 C8 N7 SING Y N 9 O30 C13 C8 SING N N 10 O30 C8 C9 DOUB Y N 11 O30 C9 C10 SING N N 12 O30 C11 C10 SING N N 13 O30 C10 H10 SING N N 14 O30 C10 H10A SING N N 15 O30 C12 C11 SING N N 16 O30 C11 H11 SING N N 17 O30 C11 H11A SING N N 18 O30 C13 C12 SING N N 19 O30 C12 H12 SING N N 20 O30 C12 H12A SING N N 21 O30 C13 H13 SING N N 22 O30 C13 H13A SING N N 23 O30 C14 C15 SING N N 24 O30 C14 H14 SING N N 25 O30 C14 H14A SING N N 26 O30 N17 C15 SING N N 27 O30 C15 O16 DOUB N N 28 O30 N17 C18 SING N N 29 O30 N17 HN17 SING N N 30 O30 C22 C18 DOUB Y N 31 O30 C18 S19 SING Y N 32 O30 S19 C20 SING Y N 33 O30 C21 C20 DOUB Y N 34 O30 C20 C26 SING N N 35 O30 C22 C21 SING Y N 36 O30 C21 C23 SING N N 37 O30 C27 C22 SING N N 38 O30 C23 C24 SING N N 39 O30 C23 H23 SING N N 40 O30 C23 H23A SING N N 41 O30 C24 C25 SING N N 42 O30 C24 H24 SING N N 43 O30 C24 H24A SING N N 44 O30 C26 C25 SING N N 45 O30 C25 H25 SING N N 46 O30 C25 H25A SING N N 47 O30 C26 H26 SING N N 48 O30 C26 H26A SING N N 49 O30 O28 C27 DOUB N N 50 O30 N29 C27 SING N N 51 O30 C30 N29 SING N N 52 O30 N29 HN29 SING N N 53 O30 C30 C31 SING N N 54 O30 C30 H30 SING N N 55 O30 C30 H30A SING N N 56 O30 C32 C31 SING N N 57 O30 C31 H31 SING N N 58 O30 C31 H31A SING N N 59 O30 N33 C32 SING N N 60 O30 C32 H32 SING N N 61 O30 C32 H32A SING N N 62 O30 N33 HN33 SING N N 63 O30 N33 HN3A SING N N 64 # 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 O30 SMILES ACDLabs 12.01 "FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCCN)CCCC4" O30 SMILES_CANONICAL CACTVS 3.370 "NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14" O30 SMILES CACTVS 3.370 "NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14" O30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1" O30 SMILES "OpenEye OEToolkits" 1.7.0 "C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1" O30 InChI InChI 1.03 "InChI=1S/C22H28F3N5O2S/c23-22(24,25)19-13-6-1-3-8-15(13)30(29-19)12-17(31)28-21-18(20(32)27-11-5-10-26)14-7-2-4-9-16(14)33-21/h1-12,26H2,(H,27,32)(H,28,31)" O30 InChIKey InChI 1.03 PLZLSUZBJUOGBC-UHFFFAOYSA-N # 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 O30 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" O30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-azanylpropyl)-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-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 O30 "Create component" 2010-07-23 RCSB O30 "Modify aromatic_flag" 2011-06-04 RCSB O30 "Modify descriptor" 2011-06-04 RCSB #