data_KCD # _chem_comp.id KCD _chem_comp.name "7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-20 _chem_comp.pdbx_modified_date 2019-03-22 _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 378.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCD _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 6N4E _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 KCD C01 C1 C 0 1 N N N 14.459 32.108 -18.152 8.333 1.054 -0.178 C01 KCD 1 KCD C03 C2 C 0 1 N N N 15.964 30.206 -17.639 7.999 -0.762 1.504 C03 KCD 2 KCD C05 C3 C 0 1 N N N 13.616 30.152 -16.687 6.025 0.278 0.381 C05 KCD 3 KCD C08 C4 C 0 1 N N N 12.734 28.279 -15.214 4.050 1.318 -0.743 C08 KCD 4 KCD C11 C5 C 0 1 N N N 11.174 30.099 -16.006 3.717 -0.498 0.940 C11 KCD 5 KCD C12 C6 C 0 1 N N N 12.380 30.986 -16.312 5.172 -0.935 0.757 C12 KCD 6 KCD C14 C7 C 0 1 N N N 9.479 28.367 -13.608 0.807 -0.368 -0.357 C14 KCD 7 KCD C16 C8 C 0 1 Y N N 8.344 27.408 -13.503 -0.597 0.053 -0.181 C16 KCD 8 KCD C17 C9 C 0 1 Y N N 7.947 26.989 -12.241 -0.900 1.382 0.161 C17 KCD 9 KCD C19 C10 C 0 1 Y N N 6.277 25.622 -13.089 -3.171 0.947 0.172 C19 KCD 10 KCD C20 C11 C 0 1 Y N N 5.237 24.742 -12.871 -4.488 1.398 0.350 C20 KCD 11 KCD C21 C12 C 0 1 Y N N 4.489 24.190 -13.926 -5.537 0.521 0.189 C21 KCD 12 KCD C23 C13 C 0 1 N N N 4.120 22.270 -12.793 -7.856 0.002 0.182 C23 KCD 13 KCD C26 C14 C 0 1 Y N N 4.798 24.512 -15.242 -5.307 -0.817 -0.150 C26 KCD 14 KCD C27 C15 C 0 1 Y N N 5.845 25.414 -15.494 -4.042 -1.281 -0.329 C27 KCD 15 KCD C28 C16 C 0 1 Y N N 6.586 25.976 -14.426 -2.948 -0.410 -0.177 C28 KCD 16 KCD C29 C17 C 0 1 Y N N 7.651 26.884 -14.607 -1.631 -0.862 -0.356 C29 KCD 17 KCD C02 C18 C 0 1 N N N 14.807 31.047 -17.096 7.479 -0.159 0.198 C02 KCD 18 KCD O04 O1 O 0 1 N N N 15.269 31.739 -15.937 7.556 -1.136 -0.842 O04 KCD 19 KCD C07 C19 C 0 1 N N N 13.920 29.206 -15.510 5.505 0.881 -0.926 C07 KCD 20 KCD C09 C20 C 0 1 N N N 11.480 29.093 -14.903 3.197 0.105 -0.366 C09 KCD 21 KCD N13 N1 N 0 1 N N N 10.332 28.234 -14.699 1.804 0.523 -0.191 N13 KCD 22 KCD O15 O2 O 0 1 N N N 9.635 29.201 -12.713 1.064 -1.520 -0.652 O15 KCD 23 KCD N18 N2 N 0 1 Y N N 6.935 26.115 -12.028 -2.135 1.782 0.322 N18 KCD 24 KCD O22 O3 O 0 1 N N N 3.519 23.274 -13.632 -6.810 0.959 0.363 O22 KCD 25 KCD F24 F1 F 0 1 N N N 3.320 22.151 -11.713 -7.806 -0.503 -1.122 F24 KCD 26 KCD F25 F2 F 0 1 N N N 4.350 21.129 -13.475 -7.692 -1.046 1.095 F25 KCD 27 KCD H1 H1 H 0 1 N N N 13.628 32.730 -17.788 9.369 0.743 -0.309 H1 KCD 28 KCD H2 H2 H 0 1 N N N 15.338 32.743 -18.337 7.963 1.484 -1.109 H2 KCD 29 KCD H3 H3 H 0 1 N N N 14.163 31.611 -19.087 8.274 1.800 0.614 H3 KCD 30 KCD H4 H4 H 0 1 N N N 16.236 29.436 -16.902 7.940 -0.016 2.297 H4 KCD 31 KCD H5 H5 H 0 1 N N N 15.657 29.723 -18.578 7.391 -1.626 1.773 H5 KCD 32 KCD H6 H6 H 0 1 N N N 16.832 30.855 -17.828 9.036 -1.073 1.374 H6 KCD 33 KCD H7 H7 H 0 1 N N N 13.351 29.531 -17.556 5.966 1.023 1.174 H7 KCD 34 KCD H8 H8 H 0 1 N N N 12.544 27.644 -16.092 3.991 2.063 0.050 H8 KCD 35 KCD H9 H9 H 0 1 N N N 12.978 27.645 -14.348 3.680 1.748 -1.674 H9 KCD 36 KCD H10 H10 H 0 1 N N N 10.336 30.735 -15.686 3.109 -1.363 1.208 H10 KCD 37 KCD H11 H11 H 0 1 N N N 10.892 29.553 -16.918 3.658 0.247 1.733 H11 KCD 38 KCD H12 H12 H 0 1 N N N 12.613 31.590 -15.423 5.230 -1.681 -0.036 H12 KCD 39 KCD H13 H13 H 0 1 N N N 12.130 31.651 -17.152 5.542 -1.365 1.688 H13 KCD 40 KCD H14 H14 H 0 1 N N N 8.473 27.381 -11.383 -0.095 2.090 0.292 H14 KCD 41 KCD H15 H15 H 0 1 N N N 4.989 24.468 -11.856 -4.678 2.429 0.612 H15 KCD 42 KCD H16 H16 H 0 1 N N N 5.089 22.670 -12.459 -8.820 0.482 0.350 H16 KCD 43 KCD H17 H17 H 0 1 N N N 4.242 24.076 -16.058 -6.144 -1.488 -0.271 H17 KCD 44 KCD H18 H18 H 0 1 N N N 6.087 25.681 -16.512 -3.877 -2.316 -0.590 H18 KCD 45 KCD H19 H19 H 0 1 N N N 7.937 27.179 -15.606 -1.427 -1.888 -0.622 H19 KCD 46 KCD H20 H20 H 0 1 N N N 15.494 31.111 -15.261 7.038 -1.934 -0.670 H20 KCD 47 KCD H21 H21 H 0 1 N N N 14.799 28.594 -15.761 6.113 1.745 -1.194 H21 KCD 48 KCD H22 H22 H 0 1 N N N 14.136 29.807 -14.615 5.564 0.136 -1.719 H22 KCD 49 KCD H23 H23 H 0 1 N N N 11.668 29.657 -13.977 3.256 -0.641 -1.159 H23 KCD 50 KCD H24 H24 H 0 1 N N N 10.145 27.516 -15.370 1.599 1.441 0.044 H24 KCD 51 # # 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 KCD C01 C02 SING N N 1 KCD C03 C02 SING N N 2 KCD C02 C05 SING N N 3 KCD C02 O04 SING N N 4 KCD C05 C12 SING N N 5 KCD C05 C07 SING N N 6 KCD C12 C11 SING N N 7 KCD C11 C09 SING N N 8 KCD C07 C08 SING N N 9 KCD C27 C26 DOUB Y N 10 KCD C27 C28 SING Y N 11 KCD C26 C21 SING Y N 12 KCD C08 C09 SING N N 13 KCD C09 N13 SING N N 14 KCD N13 C14 SING N N 15 KCD C29 C28 DOUB Y N 16 KCD C29 C16 SING Y N 17 KCD C28 C19 SING Y N 18 KCD C21 O22 SING N N 19 KCD C21 C20 DOUB Y N 20 KCD O22 C23 SING N N 21 KCD C14 C16 SING N N 22 KCD C14 O15 DOUB N N 23 KCD C16 C17 DOUB Y N 24 KCD F25 C23 SING N N 25 KCD C19 C20 SING Y N 26 KCD C19 N18 DOUB Y N 27 KCD C23 F24 SING N N 28 KCD C17 N18 SING Y N 29 KCD C01 H1 SING N N 30 KCD C01 H2 SING N N 31 KCD C01 H3 SING N N 32 KCD C03 H4 SING N N 33 KCD C03 H5 SING N N 34 KCD C03 H6 SING N N 35 KCD C05 H7 SING N N 36 KCD C08 H8 SING N N 37 KCD C08 H9 SING N N 38 KCD C11 H10 SING N N 39 KCD C11 H11 SING N N 40 KCD C12 H12 SING N N 41 KCD C12 H13 SING N N 42 KCD C17 H14 SING N N 43 KCD C20 H15 SING N N 44 KCD C23 H16 SING N N 45 KCD C26 H17 SING N N 46 KCD C27 H18 SING N N 47 KCD C29 H19 SING N N 48 KCD O04 H20 SING N N 49 KCD C07 H21 SING N N 50 KCD C07 H22 SING N N 51 KCD C09 H23 SING N N 52 KCD N13 H24 SING N N 53 # # 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 KCD SMILES ACDLabs 12.01 "CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O" KCD InChI InChI 1.03 "InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-" KCD InChIKey InChI 1.03 YRWMWDLEUYLURJ-SHTZXODSSA-N KCD SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2" KCD SMILES CACTVS 3.385 "CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2" KCD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O" KCD SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O" # # 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 KCD "SYSTEMATIC NAME" ACDLabs 12.01 "7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide" KCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[bis(fluoranyl)methoxy]-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]quinoline-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 KCD "Create component" 2018-11-20 RCSB KCD "Initial release" 2019-03-27 RCSB ##