data_H7P # _chem_comp.id H7P _chem_comp.name "(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 Cl F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-12 _chem_comp.pdbx_modified_date 2018-11-02 _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 410.912 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7P _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 6DPQ _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 H7P C5 C1 C 0 1 N N N 70.003 13.654 32.547 2.339 0.809 -0.082 C5 H7P 1 H7P C6 C2 C 0 1 N N N 71.352 13.092 32.038 2.030 1.821 1.023 C6 H7P 2 H7P C7 C3 C 0 1 N N N 71.332 12.226 30.746 1.227 2.985 0.439 C7 H7P 3 H7P C2 C4 C 0 1 N N N 70.309 12.566 29.651 -0.083 2.457 -0.150 C2 H7P 4 H7P C3 C5 C 0 1 N N N 68.993 12.915 30.321 0.226 1.445 -1.255 C3 H7P 5 H7P C4 C6 C 0 1 N N N 69.124 14.042 31.349 1.029 0.281 -0.671 C4 H7P 6 H7P C1 C7 C 0 1 N N R 70.694 13.693 28.714 -0.899 1.776 0.951 C1 H7P 7 H7P N1 N1 N 0 1 N N N 72.308 14.778 30.181 -3.073 0.616 1.162 N1 H7P 8 H7P C8 C8 C 0 1 Y N N 70.149 14.682 33.659 3.129 -0.338 0.493 C8 H7P 9 H7P C9 C9 C 0 1 Y N N 69.511 16.043 33.730 4.416 -0.643 0.011 C9 H7P 10 H7P C10 C10 C 0 1 Y N N 68.687 16.592 32.767 5.007 0.106 -1.019 C10 H7P 11 H7P C11 C11 C 0 1 Y N N 68.142 17.864 32.927 6.256 -0.222 -1.459 C11 H7P 12 H7P C12 C12 C 0 1 Y N N 68.411 18.638 34.063 6.953 -1.293 -0.897 C12 H7P 13 H7P C13 C13 C 0 1 Y N N 69.232 18.140 35.061 6.409 -2.038 0.102 C13 H7P 14 H7P C14 C14 C 0 1 Y N N 69.775 16.877 34.943 5.123 -1.731 0.581 C14 H7P 15 H7P C15 C15 C 0 1 Y N N 71.111 15.210 35.883 3.368 -2.161 2.018 C15 H7P 16 H7P C16 C16 C 0 1 Y N N 70.924 14.345 34.790 2.620 -1.106 1.501 C16 H7P 17 H7P C17 C17 C 0 1 N N N 71.117 14.885 29.544 -2.189 1.256 0.371 C17 H7P 18 H7P C18 C18 C 0 1 Y N N 73.061 15.796 30.675 -4.225 0.048 0.606 C18 H7P 19 H7P C19 C19 C 0 1 Y N N 74.433 15.566 30.637 -4.738 -1.133 1.125 C19 H7P 20 H7P C20 C20 C 0 1 Y N N 75.347 16.545 30.989 -5.876 -1.691 0.575 C20 H7P 21 H7P C21 C21 C 0 1 Y N N 74.903 17.795 31.379 -6.504 -1.074 -0.493 C21 H7P 22 H7P C22 C22 C 0 1 Y N N 73.535 18.043 31.407 -5.995 0.103 -1.011 C22 H7P 23 H7P C23 C23 C 0 1 Y N N 72.612 17.060 31.056 -4.861 0.669 -0.461 C23 H7P 24 H7P CL CL1 CL 0 0 N N N 76.129 19.029 31.828 -7.933 -1.778 -1.182 CL H7P 25 H7P O O1 O 0 1 N N N 70.385 15.856 29.566 -2.432 1.414 -0.806 O H7P 26 H7P C C24 C 0 1 N N N 69.532 14.009 27.757 -1.207 2.788 2.056 C H7P 27 H7P N N2 N 0 1 Y N N 70.547 16.422 35.945 4.564 -2.447 1.562 N H7P 28 H7P F F1 F 0 1 N N N 67.334 18.328 31.935 6.824 0.499 -2.450 F H7P 29 H7P H1 H1 H 0 1 N N N 69.494 12.796 33.011 2.920 1.294 -0.867 H1 H7P 30 H7P H2 H2 H 0 1 N N N 71.774 12.472 32.843 1.449 1.336 1.807 H2 H7P 31 H7P H3 H3 H 0 1 N N N 72.015 13.949 31.849 2.963 2.197 1.442 H3 H7P 32 H7P H4 H4 H 0 1 N N N 71.144 11.187 31.054 1.007 3.706 1.226 H4 H7P 33 H7P H5 H5 H 0 1 N N N 72.331 12.299 30.291 1.809 3.470 -0.345 H5 H7P 34 H7P H6 H6 H 0 1 N N N 70.152 11.660 29.047 -0.654 3.286 -0.566 H6 H7P 35 H7P H7 H7 H 0 1 N N N 68.278 13.229 29.546 -0.707 1.069 -1.674 H7 H7P 36 H7P H8 H8 H 0 1 N N N 68.611 12.018 30.831 0.808 1.930 -2.039 H8 H7P 37 H7P H9 H9 H 0 1 N N N 69.569 14.918 30.855 1.249 -0.440 -1.458 H9 H7P 38 H7P H10 H10 H 0 1 N N N 68.120 14.300 31.718 0.448 -0.204 0.113 H10 H7P 39 H7P H11 H11 H 0 1 N N N 71.554 13.366 28.112 -0.327 0.947 1.367 H11 H7P 40 H7P H12 H12 H 0 1 N N N 72.671 13.854 30.300 -2.910 0.548 2.116 H12 H7P 41 H7P H13 H13 H 0 1 N N N 68.462 16.026 31.875 4.476 0.936 -1.461 H13 H7P 42 H7P H14 H14 H 0 1 N N N 67.978 19.623 34.161 7.941 -1.533 -1.262 H14 H7P 43 H7P H15 H15 H 0 1 N N N 69.447 18.741 35.932 6.962 -2.864 0.525 H15 H7P 44 H7P H16 H16 H 0 1 N N N 71.733 14.884 36.703 2.951 -2.763 2.812 H16 H7P 45 H7P H17 H17 H 0 1 N N N 71.397 13.374 34.817 1.637 -0.895 1.897 H17 H7P 46 H7P H18 H18 H 0 1 N N N 74.795 14.598 30.324 -4.248 -1.616 1.958 H18 H7P 47 H7P H19 H19 H 0 1 N N N 76.405 16.332 30.959 -6.275 -2.611 0.978 H19 H7P 48 H7P H20 H20 H 0 1 N N N 73.181 19.018 31.707 -6.487 0.583 -1.845 H20 H7P 49 H7P H21 H21 H 0 1 N N N 71.554 17.276 31.079 -4.466 1.590 -0.864 H21 H7P 50 H7P H22 H22 H 0 1 N N N 69.272 13.106 27.184 -1.779 3.618 1.640 H22 H7P 51 H7P H23 H23 H 0 1 N N N 68.658 14.339 28.338 -1.789 2.304 2.841 H23 H7P 52 H7P H24 H24 H 0 1 N N N 69.835 14.808 27.064 -0.274 3.164 2.476 H24 H7P 53 # 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 H7P C C1 SING N N 1 H7P C1 C17 SING N N 2 H7P C1 C2 SING N N 3 H7P C17 O DOUB N N 4 H7P C17 N1 SING N N 5 H7P C2 C3 SING N N 6 H7P C2 C7 SING N N 7 H7P N1 C18 SING N N 8 H7P C3 C4 SING N N 9 H7P C19 C18 DOUB Y N 10 H7P C19 C20 SING Y N 11 H7P C18 C23 SING Y N 12 H7P C7 C6 SING N N 13 H7P C20 C21 DOUB Y N 14 H7P C23 C22 DOUB Y N 15 H7P C4 C5 SING N N 16 H7P C21 C22 SING Y N 17 H7P C21 CL SING N N 18 H7P F C11 SING N N 19 H7P C6 C5 SING N N 20 H7P C5 C8 SING N N 21 H7P C10 C11 DOUB Y N 22 H7P C10 C9 SING Y N 23 H7P C11 C12 SING Y N 24 H7P C8 C9 DOUB Y N 25 H7P C8 C16 SING Y N 26 H7P C9 C14 SING Y N 27 H7P C12 C13 DOUB Y N 28 H7P C16 C15 DOUB Y N 29 H7P C14 C13 SING Y N 30 H7P C14 N DOUB Y N 31 H7P C15 N SING Y N 32 H7P C5 H1 SING N N 33 H7P C6 H2 SING N N 34 H7P C6 H3 SING N N 35 H7P C7 H4 SING N N 36 H7P C7 H5 SING N N 37 H7P C2 H6 SING N N 38 H7P C3 H7 SING N N 39 H7P C3 H8 SING N N 40 H7P C4 H9 SING N N 41 H7P C4 H10 SING N N 42 H7P C1 H11 SING N N 43 H7P N1 H12 SING N N 44 H7P C10 H13 SING N N 45 H7P C12 H14 SING N N 46 H7P C13 H15 SING N N 47 H7P C15 H16 SING N N 48 H7P C16 H17 SING N N 49 H7P C19 H18 SING N N 50 H7P C20 H19 SING N N 51 H7P C22 H20 SING N N 52 H7P C23 H21 SING N N 53 H7P C H22 SING N N 54 H7P C H23 SING N N 55 H7P C H24 SING N N 56 # 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 H7P SMILES ACDLabs 12.01 "C3(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C" H7P InChI InChI 1.03 "InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1" H7P InChIKey InChI 1.03 KRTIYQIPSAGSBP-ZACQAIPSSA-N H7P SMILES_CANONICAL CACTVS 3.385 "C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4" H7P SMILES CACTVS 3.385 "C[CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4" H7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl" H7P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl" # 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 H7P "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide" H7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-(4-chlorophenyl)-2-[4-(6-fluoranylquinolin-4-yl)cyclohexyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H7P "Create component" 2018-06-12 RCSB H7P "Initial release" 2018-11-07 RCSB #