data_9NM # _chem_comp.id 9NM _chem_comp.name "(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-06-30 _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 372.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NM _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 5Q1G _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 9NM C4 C1 C 0 1 N N N 11.914 62.063 18.033 0.963 -1.549 1.113 C4 9NM 1 9NM C5 C2 C 0 1 N N N 11.877 63.982 15.109 1.812 0.879 -0.408 C5 9NM 2 9NM C6 C3 C 0 1 N N N 9.743 62.624 15.668 -0.502 1.185 -0.423 C6 9NM 3 9NM C7 C4 C 0 1 N N N 14.323 60.804 16.816 0.880 -3.307 -1.229 C7 9NM 4 9NM C8 C5 C 0 1 N N N 12.758 61.008 18.766 0.762 -3.060 1.254 C8 9NM 5 9NM C13 C6 C 0 1 N N N 14.214 61.063 18.310 1.469 -3.778 0.103 C13 9NM 6 9NM C15 C7 C 0 1 N N N 7.653 63.725 15.366 -2.912 1.477 -0.214 C15 9NM 7 9NM C17 C8 C 0 1 N N N 10.542 66.790 12.961 5.247 -0.415 -0.596 C17 9NM 8 9NM C20 C9 C 0 1 N N N 10.134 66.053 11.681 6.655 0.182 -0.548 C20 9NM 9 9NM C21 C10 C 0 1 Y N N 5.258 64.211 15.197 -4.458 -0.445 0.105 C21 9NM 10 9NM C22 C11 C 0 1 Y N N 6.768 65.778 14.197 -5.370 1.794 -0.002 C22 9NM 11 9NM C24 C12 C 0 1 Y N N 4.183 64.984 14.798 -5.729 -0.947 0.278 C24 9NM 12 9NM C26 C13 C 0 1 Y N N 4.432 66.140 14.108 -6.819 -0.089 0.310 C26 9NM 13 9NM F27 F1 F 0 1 N N N 3.389 66.890 13.723 -8.062 -0.588 0.480 F27 9NM 14 9NM C18 C14 C 0 1 Y N N 6.568 64.581 14.898 -4.267 0.934 -0.034 C18 9NM 15 9NM C11 C15 C 0 1 N N N 8.899 63.589 14.936 -1.849 0.645 -0.244 C11 9NM 16 9NM O12 O1 O 0 1 N N N 9.256 61.650 16.240 -0.347 2.373 -0.634 O12 9NM 17 9NM N2 N1 N 0 1 N N N 11.165 62.832 15.751 0.566 0.367 -0.353 N2 9NM 18 9NM C1 C16 C 0 1 N N N 11.994 61.850 16.509 0.374 -1.079 -0.218 C1 9NM 19 9NM C3 C17 C 0 1 N N N 13.455 61.778 15.999 1.080 -1.797 -1.370 C3 9NM 20 9NM O10 O2 O 0 1 N N N 13.084 64.100 15.211 1.972 2.066 -0.619 O10 9NM 21 9NM N9 N2 N 0 1 N N N 11.105 64.836 14.430 2.879 0.076 -0.230 N9 9NM 22 9NM C14 C18 C 0 1 N N N 11.651 66.043 13.726 4.227 0.648 -0.184 C14 9NM 23 9NM C16 C19 C 0 1 N N N 12.841 65.695 12.805 4.531 1.124 1.238 C16 9NM 24 9NM C19 C20 C 0 1 N N N 12.392 64.969 11.521 5.939 1.721 1.286 C19 9NM 25 9NM C23 C21 C 0 1 N N N 11.347 65.770 10.774 6.959 0.658 0.874 C23 9NM 26 9NM C25 C22 C 0 1 Y N N 5.692 66.565 13.795 -6.636 1.278 0.167 C25 9NM 27 9NM H1 H1 H 0 1 N N N 12.293 63.066 18.279 0.460 -1.038 1.934 H1 9NM 28 9NM H2 H2 H 0 1 N N N 10.866 61.978 18.356 2.028 -1.320 1.141 H2 9NM 29 9NM H3 H3 H 0 1 N N N 13.994 59.775 16.609 1.383 -3.819 -2.050 H3 9NM 30 9NM H4 H4 H 0 1 N N N 15.373 60.922 16.510 -0.185 -3.536 -1.256 H4 9NM 31 9NM H5 H5 H 0 1 N N N 12.712 61.198 19.848 1.182 -3.395 2.203 H5 9NM 32 9NM H6 H6 H 0 1 N N N 12.351 60.009 18.552 -0.303 -3.289 1.227 H6 9NM 33 9NM H7 H7 H 0 1 N N N 14.790 60.298 18.851 1.326 -4.854 0.203 H7 9NM 34 9NM H8 H8 H 0 1 N N N 14.625 62.059 18.534 2.534 -3.548 0.130 H8 9NM 35 9NM H9 H9 H 0 1 N N N 7.397 63.095 16.205 -2.767 2.542 -0.321 H9 9NM 36 9NM H10 H10 H 0 1 N N N 10.908 67.792 12.693 5.030 -0.754 -1.609 H10 9NM 37 9NM H11 H11 H 0 1 N N N 9.661 66.884 13.613 5.188 -1.260 0.090 H11 9NM 38 9NM H12 H12 H 0 1 N N N 9.412 66.672 11.128 7.381 -0.575 -0.841 H12 9NM 39 9NM H13 H13 H 0 1 N N N 9.663 65.097 11.955 6.714 1.027 -1.234 H13 9NM 40 9NM H14 H14 H 0 1 N N N 5.079 63.302 15.752 -3.610 -1.114 0.081 H14 9NM 41 9NM H15 H15 H 0 1 N N N 7.774 66.095 13.965 -5.229 2.859 -0.109 H15 9NM 42 9NM H16 H16 H 0 1 N N N 3.171 64.683 15.025 -5.878 -2.011 0.390 H16 9NM 43 9NM H17 H17 H 0 1 N N N 9.276 64.153 14.096 -1.994 -0.420 -0.138 H17 9NM 44 9NM H18 H18 H 0 1 N N N 11.558 60.858 16.318 -0.691 -1.308 -0.246 H18 9NM 45 9NM H19 H19 H 0 1 N N N 13.446 61.446 14.950 2.146 -1.568 -1.343 H19 9NM 46 9NM H20 H20 H 0 1 N N N 13.899 62.782 16.062 0.661 -1.462 -2.319 H20 9NM 47 9NM H21 H21 H 0 1 N N N 10.121 64.663 14.389 2.755 -0.881 -0.132 H21 9NM 48 9NM H22 H22 H 0 1 N N N 12.031 66.731 14.496 4.286 1.493 -0.870 H22 9NM 49 9NM H23 H23 H 0 1 N N N 13.536 65.044 13.355 3.805 1.882 1.531 H23 9NM 50 9NM H24 H24 H 0 1 N N N 13.355 66.626 12.524 4.472 0.279 1.924 H24 9NM 51 9NM H25 H25 H 0 1 N N N 11.968 63.991 11.792 5.998 2.566 0.600 H25 9NM 52 9NM H26 H26 H 0 1 N N N 13.265 64.822 10.868 6.156 2.060 2.299 H26 9NM 53 9NM H27 H27 H 0 1 N N N 11.787 66.725 10.449 6.899 -0.187 1.560 H27 9NM 54 9NM H28 H28 H 0 1 N N N 11.015 65.200 9.893 7.962 1.084 0.908 H28 9NM 55 9NM H29 H29 H 0 1 N N N 5.849 67.485 13.251 -7.489 1.941 0.192 H29 9NM 56 # 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 9NM C23 C19 SING N N 1 9NM C23 C20 SING N N 2 9NM C19 C16 SING N N 3 9NM C20 C17 SING N N 4 9NM C16 C14 SING N N 5 9NM C17 C14 SING N N 6 9NM F27 C26 SING N N 7 9NM C14 N9 SING N N 8 9NM C25 C26 DOUB Y N 9 9NM C25 C22 SING Y N 10 9NM C26 C24 SING Y N 11 9NM C22 C18 DOUB Y N 12 9NM N9 C5 SING N N 13 9NM C24 C21 DOUB Y N 14 9NM C18 C21 SING Y N 15 9NM C18 C15 SING N N 16 9NM C11 C15 DOUB N E 17 9NM C11 C6 SING N N 18 9NM C5 O10 DOUB N N 19 9NM C5 N2 SING N N 20 9NM C6 N2 SING N N 21 9NM C6 O12 DOUB N N 22 9NM N2 C1 SING N N 23 9NM C3 C1 SING N N 24 9NM C3 C7 SING N N 25 9NM C1 C4 SING N N 26 9NM C7 C13 SING N N 27 9NM C4 C8 SING N N 28 9NM C13 C8 SING N N 29 9NM C4 H1 SING N N 30 9NM C4 H2 SING N N 31 9NM C7 H3 SING N N 32 9NM C7 H4 SING N N 33 9NM C8 H5 SING N N 34 9NM C8 H6 SING N N 35 9NM C13 H7 SING N N 36 9NM C13 H8 SING N N 37 9NM C15 H9 SING N N 38 9NM C17 H10 SING N N 39 9NM C17 H11 SING N N 40 9NM C20 H12 SING N N 41 9NM C20 H13 SING N N 42 9NM C21 H14 SING N N 43 9NM C22 H15 SING N N 44 9NM C24 H16 SING N N 45 9NM C11 H17 SING N N 46 9NM C1 H18 SING N N 47 9NM C3 H19 SING N N 48 9NM C3 H20 SING N N 49 9NM N9 H21 SING N N 50 9NM C14 H22 SING N N 51 9NM C16 H23 SING N N 52 9NM C16 H24 SING N N 53 9NM C19 H25 SING N N 54 9NM C19 H26 SING N N 55 9NM C23 H27 SING N N 56 9NM C23 H28 SING N N 57 9NM C25 H29 SING N N 58 # 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 9NM SMILES ACDLabs 12.01 "C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3" 9NM InChI InChI 1.03 "InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+" 9NM InChIKey InChI 1.03 GUDFNCYAKAJWRN-DTQAZKPQSA-N 9NM SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3" 9NM SMILES CACTVS 3.385 "Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3" 9NM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F" 9NM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F" # 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 9NM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide" 9NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-~{N}-cyclohexyl-~{N}-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9NM "Create component" 2017-05-19 RCSB 9NM "Initial release" 2017-07-05 RCSB #