data_H9B # _chem_comp.id H9B _chem_comp.name "(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-04-19 _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 391.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9B _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 6IC6 _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 H9B C5 C1 C 0 1 Y N N 14.190 -16.159 -23.021 -1.941 1.891 0.070 C5 H9B 1 H9B C6 C2 C 0 1 Y N N 13.791 -15.859 -24.362 -1.364 1.464 -1.113 C6 H9B 2 H9B C7 C3 C 0 1 Y N N 12.625 -15.081 -24.653 -0.037 1.088 -1.140 C7 H9B 3 H9B C8 C4 C 0 1 Y N N 11.812 -14.559 -23.602 0.723 1.137 0.027 C8 H9B 4 H9B C10 C5 C 0 1 Y N N 13.381 -15.615 -21.996 -1.189 1.947 1.230 C10 H9B 5 H9B C15 C6 C 0 1 N N N 13.285 -20.040 -18.250 -4.149 -3.184 -0.038 C15 H9B 6 H9B C17 C7 C 0 1 Y N N 10.608 -13.743 -23.837 2.151 0.734 0.004 C17 H9B 7 H9B C20 C8 C 0 1 Y N N 8.270 -12.138 -24.263 4.815 -0.018 -0.040 C20 H9B 8 H9B C21 C9 C 0 1 Y N N 8.614 -13.161 -25.187 4.067 -0.064 -1.203 C21 H9B 9 H9B C22 C10 C 0 1 Y N N 9.753 -13.971 -24.962 2.738 0.310 -1.187 C22 H9B 10 H9B F28 F1 F 0 1 N N N 6.577 -10.758 -23.328 6.369 -1.795 0.207 F28 H9B 11 H9B C25 C11 C 0 1 N N N 7.040 -11.256 -24.483 6.265 -0.426 -0.064 C25 H9B 12 H9B F26 F2 F 0 1 N N N 7.361 -10.238 -25.294 6.804 -0.159 -1.327 F26 H9B 13 H9B F27 F3 F 0 1 N N N 6.068 -11.961 -25.057 6.969 0.296 0.906 F27 H9B 14 H9B C19 C12 C 0 1 Y N N 9.106 -11.911 -23.150 4.238 0.408 1.143 C19 H9B 15 H9B C18 C13 C 0 1 Y N N 10.243 -12.715 -22.926 2.911 0.784 1.170 C18 H9B 16 H9B C9 C14 C 0 1 Y N N 12.237 -14.835 -22.272 0.137 1.568 1.216 C9 H9B 17 H9B C2 C15 C 0 1 N N R 15.455 -17.022 -22.738 -3.391 2.301 0.094 C2 H9B 18 H9B C3 C16 C 0 1 N N N 16.443 -16.553 -21.685 -4.115 2.411 -1.249 C3 H9B 19 H9B C1 C17 C 0 1 N N R 15.727 -17.903 -21.479 -4.429 1.250 -0.303 C1 H9B 20 H9B C23 C18 C 0 1 N N N 16.676 -19.130 -21.448 -5.774 1.275 0.425 C23 H9B 21 H9B N24 N1 N 0 1 N N N 17.593 -19.100 -22.363 -6.630 0.198 -0.091 N24 H9B 22 H9B N4 N2 N 0 1 N N N 14.796 -17.984 -20.353 -3.937 -0.079 -0.678 N4 H9B 23 H9B C11 C19 C 0 1 N N N 13.640 -18.709 -20.333 -3.336 -0.859 0.242 C11 H9B 24 H9B O13 O1 O 0 1 N N N 13.217 -19.363 -21.293 -3.122 -0.428 1.356 O13 H9B 25 H9B C12 C20 C 0 1 N N S 12.915 -18.766 -19.002 -2.928 -2.265 -0.113 C12 H9B 26 H9B N14 N3 N 0 1 N N N 11.468 -18.699 -19.155 -1.905 -2.732 0.833 N14 H9B 27 H9B C16 C21 C 0 1 N N N 12.617 -20.090 -16.870 -3.763 -4.585 -0.518 C16 H9B 28 H9B H1 H1 H 0 1 N N N 14.389 -16.231 -25.181 -1.954 1.426 -2.016 H1 H9B 29 H9B H2 H2 H 0 1 N N N 12.357 -14.886 -25.681 0.412 0.755 -2.064 H2 H9B 30 H9B H3 H3 H 0 1 N N N 13.648 -15.803 -20.966 -1.643 2.286 2.150 H3 H9B 31 H9B H4 H4 H 0 1 N N N 12.958 -20.910 -18.838 -4.501 -3.238 0.992 H4 H9B 32 H9B H5 H5 H 0 1 N N N 14.377 -20.075 -18.120 -4.941 -2.788 -0.673 H5 H9B 33 H9B H6 H6 H 0 1 N N N 8.004 -13.321 -26.064 4.523 -0.393 -2.125 H6 H9B 34 H9B H7 H7 H 0 1 N N N 9.980 -14.773 -25.649 2.155 0.273 -2.095 H7 H9B 35 H9B H8 H8 H 0 1 N N N 8.873 -11.112 -22.461 4.827 0.442 2.048 H8 H9B 36 H9B H9 H9 H 0 1 N N N 10.847 -12.546 -22.047 2.462 1.116 2.095 H9 H9B 37 H9B H10 H10 H 0 1 N N N 11.666 -14.435 -21.447 0.722 1.608 2.123 H10 H9B 38 H9B H11 H11 H 0 1 N N N 15.928 -17.412 -23.651 -3.666 3.011 0.874 H11 H9B 39 H9B H12 H12 H 0 1 N N N 17.519 -16.535 -21.915 -4.868 3.193 -1.352 H12 H9B 40 H9B H13 H13 H 0 1 N N N 16.191 -15.697 -21.042 -3.544 2.187 -2.149 H13 H9B 41 H9B H14 H14 H 0 1 N N N 16.073 -20.039 -21.589 -5.612 1.129 1.493 H14 H9B 42 H9B H15 H15 H 0 1 N N N 17.167 -19.165 -20.464 -6.259 2.236 0.259 H15 H9B 43 H9B H16 H16 H 0 1 N N N 18.167 -19.915 -22.287 -6.211 -0.705 0.068 H16 H9B 44 H9B H17 H17 H 0 1 N N N 17.163 -19.078 -23.265 -7.553 0.245 0.314 H17 H9B 45 H9B H19 H19 H 0 1 N N N 15.026 -17.465 -19.530 -4.044 -0.397 -1.588 H19 H9B 46 H9B H20 H20 H 0 1 N N N 13.247 -17.909 -18.398 -2.522 -2.282 -1.124 H20 H9B 47 H9B H21 H21 H 0 1 N N N 11.035 -18.740 -18.255 -2.257 -2.726 1.778 H21 H9B 48 H9B H22 H22 H 0 1 N N N 11.220 -17.841 -19.606 -1.568 -3.648 0.578 H22 H9B 49 H9B H24 H24 H 0 1 N N N 12.904 -21.019 -16.356 -2.970 -4.981 0.117 H24 H9B 50 H9B H25 H25 H 0 1 N N N 12.943 -19.225 -16.273 -4.633 -5.240 -0.464 H25 H9B 51 H9B H26 H26 H 0 1 N N N 11.524 -20.061 -16.991 -3.411 -4.532 -1.548 H26 H9B 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 H9B F26 C25 SING N N 1 H9B C21 C22 DOUB Y N 2 H9B C21 C20 SING Y N 3 H9B F27 C25 SING N N 4 H9B C22 C17 SING Y N 5 H9B C7 C6 DOUB Y N 6 H9B C7 C8 SING Y N 7 H9B C25 C20 SING N N 8 H9B C25 F28 SING N N 9 H9B C6 C5 SING Y N 10 H9B C20 C19 DOUB Y N 11 H9B C17 C8 SING N N 12 H9B C17 C18 DOUB Y N 13 H9B C8 C9 DOUB Y N 14 H9B C19 C18 SING Y N 15 H9B C5 C2 SING N N 16 H9B C5 C10 DOUB Y N 17 H9B C2 C3 SING N N 18 H9B C2 C1 SING N N 19 H9B N24 C23 SING N N 20 H9B C9 C10 SING Y N 21 H9B C3 C1 SING N N 22 H9B C1 C23 SING N N 23 H9B C1 N4 SING N N 24 H9B O13 C11 DOUB N N 25 H9B N4 C11 SING N N 26 H9B C11 C12 SING N N 27 H9B N14 C12 SING N N 28 H9B C12 C15 SING N N 29 H9B C15 C16 SING N N 30 H9B C6 H1 SING N N 31 H9B C7 H2 SING N N 32 H9B C10 H3 SING N N 33 H9B C15 H4 SING N N 34 H9B C15 H5 SING N N 35 H9B C21 H6 SING N N 36 H9B C22 H7 SING N N 37 H9B C19 H8 SING N N 38 H9B C18 H9 SING N N 39 H9B C9 H10 SING N N 40 H9B C2 H11 SING N N 41 H9B C3 H12 SING N N 42 H9B C3 H13 SING N N 43 H9B C23 H14 SING N N 44 H9B C23 H15 SING N N 45 H9B N24 H16 SING N N 46 H9B N24 H17 SING N N 47 H9B N4 H19 SING N N 48 H9B C12 H20 SING N N 49 H9B N14 H21 SING N N 50 H9B N14 H22 SING N N 51 H9B C16 H24 SING N N 52 H9B C16 H25 SING N N 53 H9B C16 H26 SING N N 54 # # 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 H9B InChI InChI 1.03 "InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1" H9B InChIKey InChI 1.03 HMCDKUBGFVFWGK-HBFSDRIKSA-N H9B SMILES_CANONICAL CACTVS 3.385 "CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F" H9B SMILES CACTVS 3.385 "CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F" H9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C(=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N" H9B SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(=O)NC1(CC1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N" # _pdbx_chem_comp_identifier.comp_id H9B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H9B "Create component" 2018-12-03 EBI H9B "Initial release" 2019-04-24 RCSB ##