data_4LQ # _chem_comp.id 4LQ _chem_comp.name "3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-25 _chem_comp.pdbx_modified_date 2016-02-26 _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 404.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LQ _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 5AYG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4LQ C3 C1 C 0 1 Y N N 21.046 -22.860 -28.750 3.233 1.714 0.388 C3 4LQ 1 4LQ C4 C2 C 0 1 Y N N 19.011 -22.694 -29.460 1.113 2.153 0.341 C4 4LQ 2 4LQ C6 C3 C 0 1 N N N 22.410 -23.322 -28.361 4.604 1.181 0.063 C6 4LQ 3 4LQ N1 N1 N 0 1 Y N N 19.343 -21.556 -28.904 1.664 2.755 1.360 N1 4LQ 4 4LQ N2 N2 N 0 1 Y N N 20.633 -21.632 -28.471 2.924 2.499 1.385 N2 4LQ 5 4LQ C7 C4 C 0 1 Y N N 20.411 -22.244 -33.758 -4.737 0.190 0.336 C7 4LQ 6 4LQ C9 C5 C 0 1 N N N 23.337 -23.784 -29.475 4.817 -0.153 0.782 C9 4LQ 7 4LQ C10 C6 C 0 1 N N N 18.486 -23.026 -32.428 -2.549 1.115 0.268 C10 4LQ 8 4LQ C11 C7 C 0 1 Y N N 21.680 -21.749 -33.306 -5.431 -1.032 0.206 C11 4LQ 9 4LQ C12 C8 C 0 1 N N N 17.680 -22.989 -30.064 -0.343 2.202 -0.044 C12 4LQ 10 4LQ C14 C9 C 0 1 Y N N 22.812 -21.994 -34.141 -6.778 -1.022 -0.232 C14 4LQ 11 4LQ C15 C10 C 0 1 N N N 17.414 -22.525 -31.480 -1.093 1.066 0.653 C15 4LQ 12 4LQ O13 O1 O 0 1 N N N 18.546 -24.215 -32.710 -2.947 1.974 -0.490 O13 4LQ 13 4LQ N8 N3 N 0 1 N N N 19.286 -22.051 -32.939 -3.409 0.204 0.766 N8 4LQ 14 4LQ C19 C11 C 0 1 Y N N 21.899 -21.016 -32.097 -4.812 -2.256 0.501 C19 4LQ 15 4LQ C23 C12 C 0 1 Y N N 23.158 -20.567 -31.724 -5.511 -3.417 0.364 C23 4LQ 16 4LQ C24 C13 C 0 1 Y N N 24.249 -20.806 -32.540 -6.836 -3.408 -0.067 C24 4LQ 17 4LQ C21 C14 C 0 1 Y N N 24.069 -21.497 -33.738 -7.469 -2.239 -0.363 C21 4LQ 18 4LQ C20 C15 C 0 1 Y N N 22.681 -22.739 -35.337 -7.400 0.203 -0.528 C20 4LQ 19 4LQ C18 C16 C 0 1 Y N N 21.437 -23.228 -35.713 -6.707 1.367 -0.392 C18 4LQ 20 4LQ C17 C17 C 0 1 Y N N 20.307 -22.956 -34.935 -5.381 1.369 0.031 C17 4LQ 21 4LQ N5 N4 N 0 1 Y N N 20.044 -23.581 -29.363 2.092 1.472 -0.302 N5 4LQ 22 4LQ C16 C18 C 0 1 N N N 20.020 -24.964 -29.794 1.948 0.648 -1.504 C16 4LQ 23 4LQ C22 C19 C 0 1 N N N 19.873 -25.878 -28.612 2.159 1.516 -2.747 C22 4LQ 24 4LQ C25 C20 C 0 1 N N N 24.804 -23.792 -29.016 6.209 -0.694 0.451 C25 4LQ 25 4LQ C30 C21 C 0 1 N N N 25.679 -24.825 -29.739 6.470 -1.962 1.267 C30 4LQ 26 4LQ C29 C22 C 0 1 N N N 27.029 -24.880 -29.035 7.862 -2.504 0.936 C29 4LQ 27 4LQ C28 C23 C 0 1 N N N 27.704 -23.538 -29.202 7.940 -2.832 -0.556 C28 4LQ 28 4LQ C27 C24 C 0 1 N N N 26.827 -22.428 -28.659 7.679 -1.564 -1.372 C27 4LQ 29 4LQ C26 C25 C 0 1 N N N 25.461 -22.465 -29.332 6.287 -1.023 -1.041 C26 4LQ 30 4LQ H1 H1 H 0 1 N N N 22.287 -24.164 -27.664 4.689 1.030 -1.014 H1 4LQ 31 4LQ H2 H2 H 0 1 N N N 22.906 -22.487 -27.844 5.359 1.895 0.391 H2 4LQ 32 4LQ H3 H3 H 0 1 N N N 23.234 -23.103 -30.332 4.731 -0.003 1.858 H3 4LQ 33 4LQ H4 H4 H 0 1 N N N 23.052 -24.802 -29.779 4.062 -0.867 0.454 H4 4LQ 34 4LQ H5 H5 H 0 1 N N N 16.920 -22.522 -29.420 -0.767 3.159 0.260 H5 4LQ 35 4LQ H6 H6 H 0 1 N N N 17.551 -24.081 -30.050 -0.437 2.090 -1.124 H6 4LQ 36 4LQ H7 H7 H 0 1 N N N 17.401 -21.425 -31.501 -0.999 1.178 1.734 H7 4LQ 37 4LQ H8 H8 H 0 1 N N N 16.437 -22.910 -31.807 -0.669 0.109 0.349 H8 4LQ 38 4LQ H9 H9 H 0 1 N N N 19.051 -21.107 -32.710 -3.105 -0.442 1.422 H9 4LQ 39 4LQ H10 H10 H 0 1 N N N 21.057 -20.805 -31.454 -3.785 -2.278 0.835 H10 4LQ 40 4LQ H11 H11 H 0 1 N N N 23.286 -20.030 -30.796 -5.032 -4.357 0.592 H11 4LQ 41 4LQ H12 H12 H 0 1 N N N 25.231 -20.461 -32.252 -7.369 -4.341 -0.168 H12 4LQ 42 4LQ H13 H13 H 0 1 N N N 24.923 -21.657 -34.380 -8.496 -2.247 -0.696 H13 4LQ 43 4LQ H14 H14 H 0 1 N N N 23.546 -22.927 -35.956 -8.427 0.221 -0.863 H14 4LQ 44 4LQ H15 H15 H 0 1 N N N 21.342 -23.821 -36.610 -7.193 2.304 -0.622 H15 4LQ 45 4LQ H16 H16 H 0 1 N N N 19.339 -23.308 -35.260 -4.854 2.307 0.131 H16 4LQ 46 4LQ H17 H17 H 0 1 N N N 19.172 -25.116 -30.477 2.690 -0.151 -1.489 H17 4LQ 47 4LQ H18 H18 H 0 1 N N N 20.959 -25.197 -30.318 0.948 0.214 -1.530 H18 4LQ 48 4LQ H19 H19 H 0 1 N N N 19.856 -26.923 -28.956 3.159 1.949 -2.721 H19 4LQ 49 4LQ H20 H20 H 0 1 N N N 20.721 -25.731 -27.927 2.051 0.902 -3.641 H20 4LQ 50 4LQ H21 H21 H 0 1 N N N 18.934 -25.650 -28.087 1.417 2.314 -2.762 H21 4LQ 51 4LQ H22 H22 H 0 1 N N N 24.845 -23.975 -27.932 6.959 0.057 0.698 H22 4LQ 52 4LQ H23 H23 H 0 1 N N N 25.818 -24.526 -30.788 6.414 -1.728 2.330 H23 4LQ 53 4LQ H24 H24 H 0 1 N N N 25.198 -25.813 -29.700 5.720 -2.714 1.020 H24 4LQ 54 4LQ H25 H25 H 0 1 N N N 26.883 -25.093 -27.966 8.612 -1.752 1.183 H25 4LQ 55 4LQ H26 H26 H 0 1 N N N 27.651 -25.668 -29.484 8.048 -3.407 1.517 H26 4LQ 56 4LQ H27 H27 H 0 1 N N N 28.659 -23.544 -28.656 8.932 -3.218 -0.792 H27 4LQ 57 4LQ H28 H28 H 0 1 N N N 27.893 -23.359 -30.271 7.190 -3.584 -0.803 H28 4LQ 58 4LQ H29 H29 H 0 1 N N N 27.304 -21.457 -28.857 8.429 -0.813 -1.125 H29 4LQ 59 4LQ H30 H30 H 0 1 N N N 26.702 -22.560 -27.574 7.735 -1.798 -2.435 H30 4LQ 60 4LQ H31 H31 H 0 1 N N N 25.581 -22.360 -30.420 5.537 -1.774 -1.287 H31 4LQ 61 4LQ H32 H32 H 0 1 N N N 24.838 -21.643 -28.951 6.101 -0.119 -1.622 H32 4LQ 62 # 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 4LQ C18 C20 DOUB Y N 1 4LQ C18 C17 SING Y N 2 4LQ C20 C14 SING Y N 3 4LQ C17 C7 DOUB Y N 4 4LQ C14 C21 DOUB Y N 5 4LQ C14 C11 SING Y N 6 4LQ C7 C11 SING Y N 7 4LQ C7 N8 SING N N 8 4LQ C21 C24 SING Y N 9 4LQ C11 C19 DOUB Y N 10 4LQ N8 C10 SING N N 11 4LQ O13 C10 DOUB N N 12 4LQ C24 C23 DOUB Y N 13 4LQ C10 C15 SING N N 14 4LQ C19 C23 SING Y N 15 4LQ C15 C12 SING N N 16 4LQ C12 C4 SING N N 17 4LQ C16 N5 SING N N 18 4LQ C16 C22 SING N N 19 4LQ C30 C29 SING N N 20 4LQ C30 C25 SING N N 21 4LQ C9 C25 SING N N 22 4LQ C9 C6 SING N N 23 4LQ C4 N5 SING Y N 24 4LQ C4 N1 DOUB Y N 25 4LQ N5 C3 SING Y N 26 4LQ C26 C25 SING N N 27 4LQ C26 C27 SING N N 28 4LQ C28 C29 SING N N 29 4LQ C28 C27 SING N N 30 4LQ N1 N2 SING Y N 31 4LQ C3 N2 DOUB Y N 32 4LQ C3 C6 SING N N 33 4LQ C6 H1 SING N N 34 4LQ C6 H2 SING N N 35 4LQ C9 H3 SING N N 36 4LQ C9 H4 SING N N 37 4LQ C12 H5 SING N N 38 4LQ C12 H6 SING N N 39 4LQ C15 H7 SING N N 40 4LQ C15 H8 SING N N 41 4LQ N8 H9 SING N N 42 4LQ C19 H10 SING N N 43 4LQ C23 H11 SING N N 44 4LQ C24 H12 SING N N 45 4LQ C21 H13 SING N N 46 4LQ C20 H14 SING N N 47 4LQ C18 H15 SING N N 48 4LQ C17 H16 SING N N 49 4LQ C16 H17 SING N N 50 4LQ C16 H18 SING N N 51 4LQ C22 H19 SING N N 52 4LQ C22 H20 SING N N 53 4LQ C22 H21 SING N N 54 4LQ C25 H22 SING N N 55 4LQ C30 H23 SING N N 56 4LQ C30 H24 SING N N 57 4LQ C29 H25 SING N N 58 4LQ C29 H26 SING N N 59 4LQ C28 H27 SING N N 60 4LQ C28 H28 SING N N 61 4LQ C27 H29 SING N N 62 4LQ C27 H30 SING N N 63 4LQ C26 H31 SING N N 64 4LQ C26 H32 SING N N 65 # 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 4LQ InChI InChI 1.03 "InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)" 4LQ InChIKey InChI 1.03 SZWIGRNIVUKPOZ-UHFFFAOYSA-N 4LQ SMILES_CANONICAL CACTVS 3.385 "CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34" 4LQ SMILES CACTVS 3.385 "CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34" 4LQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c(nnc1CCC(=O)Nc2cccc3c2cccc3)CCC4CCCCC4" 4LQ SMILES "OpenEye OEToolkits" 1.9.2 "CCn1c(nnc1CCC(=O)Nc2cccc3c2cccc3)CCC4CCCCC4" # 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 4LQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-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 4LQ "Create component" 2015-08-25 PDBJ 4LQ "Initial release" 2016-03-02 RCSB #