data_4QA # _chem_comp.id 4QA _chem_comp.name "4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-08 _chem_comp.pdbx_modified_date 2015-07-31 _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 492.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QA _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 4ZPE _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 4QA C1 C1 C 0 1 N N N 29.528 38.657 0.504 -1.612 -0.112 0.109 C1 4QA 1 4QA C3 C2 C 0 1 N N N 28.625 39.009 -1.656 -3.479 -1.261 -0.379 C3 4QA 2 4QA C5 C3 C 0 1 N N N 28.234 37.935 0.156 -2.787 0.812 -0.115 C5 4QA 3 4QA C6 C4 C 0 1 N N N 30.666 37.671 0.753 -1.074 0.040 1.528 C6 4QA 4 4QA N2 N1 N 0 1 N N N 29.614 39.370 -0.755 -2.176 -1.453 -0.089 N2 4QA 5 4QA N4 N2 N 0 1 N N N 27.734 38.187 -1.026 -3.807 0.035 -0.389 N4 4QA 6 4QA C7 C5 C 0 1 N N N 31.960 38.298 1.268 0.128 -0.890 1.716 C7 4QA 7 4QA N8 N3 N 0 1 N N N 31.694 39.230 2.383 1.160 -0.560 0.724 N8 4QA 8 4QA C9 C6 C 0 1 N N N 30.530 40.186 2.282 0.672 -0.770 -0.644 C9 4QA 9 4QA C10 C7 C 0 1 N N N 29.264 39.569 1.697 -0.513 0.163 -0.912 C10 4QA 10 4QA O11 O1 O 0 1 N N N 28.608 39.281 -2.851 -4.265 -2.163 -0.605 O11 4QA 11 4QA N12 N4 N 0 1 N N N 27.643 37.126 1.112 -2.786 2.161 -0.046 N12 4QA 12 4QA C13 C8 C 0 1 Y N N 30.583 40.336 -1.099 -1.502 -2.676 0.005 C13 4QA 13 4QA C14 C9 C 0 1 N N N 26.446 36.360 0.797 -4.022 2.908 -0.292 C14 4QA 14 4QA C15 C10 C 0 1 N N N 26.856 34.932 0.471 -4.836 2.988 1.001 C15 4QA 15 4QA C16 C11 C 0 1 N N N 25.625 34.066 0.217 -6.127 3.768 0.743 C16 4QA 16 4QA C17 C12 C 0 1 N N N 24.645 34.118 1.377 -5.783 5.181 0.268 C17 4QA 17 4QA C18 C13 C 0 1 N N N 24.253 35.542 1.735 -4.969 5.100 -1.025 C18 4QA 18 4QA C19 C14 C 0 1 N N N 25.497 36.392 1.986 -3.678 4.321 -0.768 C19 4QA 19 4QA C20 C15 C 0 1 Y N N 30.365 41.671 -0.809 -0.148 -2.702 0.315 C20 4QA 20 4QA C21 C16 C 0 1 Y N N 31.287 42.633 -1.168 0.515 -3.909 0.407 C21 4QA 21 4QA C22 C17 C 0 1 Y N N 32.397 42.270 -1.897 -0.166 -5.093 0.191 C22 4QA 22 4QA C23 C18 C 0 1 Y N N 32.580 40.940 -2.226 -1.515 -5.071 -0.119 C23 4QA 23 4QA C24 C19 C 0 1 Y N N 31.688 39.963 -1.837 -2.186 -3.865 -0.207 C24 4QA 24 4QA F25 F1 F 0 1 N N N 33.625 40.591 -2.960 -2.178 -6.230 -0.331 F25 4QA 25 4QA C26 C20 C 0 1 N N N 32.932 39.769 3.051 2.389 -1.328 0.968 C26 4QA 26 4QA C27 C21 C 0 1 Y N N 33.623 40.805 2.215 3.534 -0.693 0.223 C27 4QA 27 4QA C28 C22 C 0 1 Y N N 34.570 40.472 1.274 3.816 -1.084 -1.073 C28 4QA 28 4QA C29 C23 C 0 1 Y N N 35.161 41.449 0.493 4.863 -0.499 -1.762 C29 4QA 29 4QA C30 C24 C 0 1 Y N N 34.801 42.773 0.664 5.630 0.477 -1.156 C30 4QA 30 4QA C31 C25 C 0 1 Y N N 33.856 43.111 1.613 5.349 0.871 0.145 C31 4QA 31 4QA C32 C26 C 0 1 Y N N 33.274 42.123 2.386 4.298 0.283 0.833 C32 4QA 32 4QA O33 O2 O 0 1 N N N 33.506 44.451 1.732 6.102 1.832 0.743 O33 4QA 33 4QA C34 C27 C 0 1 N N N 32.345 44.620 2.568 7.108 2.458 -0.056 C34 4QA 34 4QA C35 C28 C 0 1 N N N 32.826 45.160 3.886 6.480 3.585 -0.877 C35 4QA 35 4QA C36 C29 C 0 1 N N N 31.410 45.600 1.874 8.195 3.034 0.854 C36 4QA 36 4QA H1 H1 H 0 1 N N N 30.324 36.935 1.496 -0.766 1.072 1.692 H1 4QA 37 4QA H2 H2 H 0 1 N N N 30.888 37.159 -0.195 -1.854 -0.225 2.243 H2 4QA 38 4QA H3 H3 H 0 1 N N N 32.631 37.500 1.619 0.534 -0.761 2.719 H3 4QA 39 4QA H4 H4 H 0 1 N N N 32.444 38.848 0.448 -0.188 -1.924 1.582 H4 4QA 40 4QA H6 H6 H 0 1 N N N 30.830 41.029 1.642 1.471 -0.554 -1.353 H6 4QA 41 4QA H7 H7 H 0 1 N N N 30.299 40.556 3.292 0.352 -1.806 -0.761 H7 4QA 42 4QA H8 H8 H 0 1 N N N 28.598 40.382 1.373 -0.897 -0.015 -1.916 H8 4QA 43 4QA H9 H9 H 0 1 N N N 28.768 38.980 2.483 -0.186 1.199 -0.825 H9 4QA 44 4QA H10 H10 H 0 1 N N N 28.042 37.068 2.027 -1.967 2.635 0.167 H10 4QA 45 4QA H11 H11 H 0 1 N N N 25.941 36.797 -0.077 -4.607 2.399 -1.059 H11 4QA 46 4QA H12 H12 H 0 1 N N N 27.423 34.516 1.317 -5.081 1.982 1.339 H12 4QA 47 4QA H13 H13 H 0 1 N N N 27.489 34.934 -0.429 -4.251 3.497 1.767 H13 4QA 48 4QA H14 H14 H 0 1 N N N 25.119 34.425 -0.692 -6.712 3.259 -0.023 H14 4QA 49 4QA H15 H15 H 0 1 N N N 25.947 33.025 0.070 -6.707 3.826 1.664 H15 4QA 50 4QA H16 H16 H 0 1 N N N 23.738 33.560 1.100 -6.702 5.737 0.084 H16 4QA 51 4QA H17 H17 H 0 1 N N N 25.111 33.647 2.255 -5.198 5.690 1.034 H17 4QA 52 4QA H18 H18 H 0 1 N N N 23.678 35.979 0.905 -5.554 4.592 -1.792 H18 4QA 53 4QA H19 H19 H 0 1 N N N 23.634 35.529 2.644 -4.724 6.107 -1.364 H19 4QA 54 4QA H20 H20 H 0 1 N N N 26.021 36.005 2.872 -3.093 4.829 -0.002 H20 4QA 55 4QA H21 H21 H 0 1 N N N 25.188 37.432 2.168 -3.098 4.263 -1.689 H21 4QA 56 4QA H22 H22 H 0 1 N N N 29.462 41.964 -0.295 0.385 -1.778 0.484 H22 4QA 57 4QA H23 H23 H 0 1 N N N 31.139 43.663 -0.879 1.568 -3.929 0.648 H23 4QA 58 4QA H24 H24 H 0 1 N N N 33.115 43.014 -2.208 0.356 -6.036 0.263 H24 4QA 59 4QA H25 H25 H 0 1 N N N 31.850 38.929 -2.104 -3.239 -3.848 -0.449 H25 4QA 60 4QA H26 H26 H 0 1 N N N 33.628 38.937 3.230 2.608 -1.333 2.036 H26 4QA 61 4QA H27 H27 H 0 1 N N N 32.647 40.222 4.012 2.252 -2.352 0.621 H27 4QA 62 4QA H28 H28 H 0 1 N N N 34.855 39.438 1.144 3.218 -1.847 -1.548 H28 4QA 63 4QA H29 H29 H 0 1 N N N 35.900 41.179 -0.247 5.081 -0.805 -2.774 H29 4QA 64 4QA H30 H30 H 0 1 N N N 35.258 43.541 0.057 6.448 0.933 -1.694 H30 4QA 65 4QA H31 H31 H 0 1 N N N 32.539 42.390 3.131 4.075 0.591 1.844 H31 4QA 66 4QA H32 H32 H 0 1 N N N 31.829 43.660 2.721 7.549 1.721 -0.727 H32 4QA 67 4QA H33 H33 H 0 1 N N N 31.968 45.305 4.559 6.039 4.322 -0.205 H33 4QA 68 4QA H34 H34 H 0 1 N N N 33.530 44.447 4.339 7.247 4.063 -1.486 H34 4QA 69 4QA H35 H35 H 0 1 N N N 33.332 46.123 3.725 5.705 3.175 -1.525 H35 4QA 70 4QA H36 H36 H 0 1 N N N 30.511 45.750 2.491 8.643 2.231 1.439 H36 4QA 71 4QA H37 H37 H 0 1 N N N 31.924 46.562 1.736 8.963 3.511 0.245 H37 4QA 72 4QA H38 H38 H 0 1 N N N 31.118 45.196 0.893 7.754 3.770 1.526 H38 4QA 73 # 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 4QA F25 C23 SING N N 1 4QA O11 C3 DOUB N N 2 4QA C23 C22 DOUB Y N 3 4QA C23 C24 SING Y N 4 4QA C22 C21 SING Y N 5 4QA C24 C13 DOUB Y N 6 4QA C3 N4 SING N N 7 4QA C3 N2 SING N N 8 4QA C21 C20 DOUB Y N 9 4QA C13 C20 SING Y N 10 4QA C13 N2 SING N N 11 4QA N4 C5 DOUB N N 12 4QA N2 C1 SING N N 13 4QA C5 C1 SING N N 14 4QA C5 N12 SING N N 15 4QA C16 C15 SING N N 16 4QA C16 C17 SING N N 17 4QA C15 C14 SING N N 18 4QA C29 C30 DOUB Y N 19 4QA C29 C28 SING Y N 20 4QA C1 C6 SING N N 21 4QA C1 C10 SING N N 22 4QA C30 C31 SING Y N 23 4QA C6 C7 SING N N 24 4QA C14 N12 SING N N 25 4QA C14 C19 SING N N 26 4QA C7 N8 SING N N 27 4QA C28 C27 DOUB Y N 28 4QA C17 C18 SING N N 29 4QA C31 O33 SING N N 30 4QA C31 C32 DOUB Y N 31 4QA C10 C9 SING N N 32 4QA O33 C34 SING N N 33 4QA C18 C19 SING N N 34 4QA C36 C34 SING N N 35 4QA C27 C32 SING Y N 36 4QA C27 C26 SING N N 37 4QA C9 N8 SING N N 38 4QA N8 C26 SING N N 39 4QA C34 C35 SING N N 40 4QA C6 H1 SING N N 41 4QA C6 H2 SING N N 42 4QA C7 H3 SING N N 43 4QA C7 H4 SING N N 44 4QA C9 H6 SING N N 45 4QA C9 H7 SING N N 46 4QA C10 H8 SING N N 47 4QA C10 H9 SING N N 48 4QA N12 H10 SING N N 49 4QA C14 H11 SING N N 50 4QA C15 H12 SING N N 51 4QA C15 H13 SING N N 52 4QA C16 H14 SING N N 53 4QA C16 H15 SING N N 54 4QA C17 H16 SING N N 55 4QA C17 H17 SING N N 56 4QA C18 H18 SING N N 57 4QA C18 H19 SING N N 58 4QA C19 H20 SING N N 59 4QA C19 H21 SING N N 60 4QA C20 H22 SING N N 61 4QA C21 H23 SING N N 62 4QA C22 H24 SING N N 63 4QA C24 H25 SING N N 64 4QA C26 H26 SING N N 65 4QA C26 H27 SING N N 66 4QA C28 H28 SING N N 67 4QA C29 H29 SING N N 68 4QA C30 H30 SING N N 69 4QA C32 H31 SING N N 70 4QA C34 H32 SING N N 71 4QA C35 H33 SING N N 72 4QA C35 H34 SING N N 73 4QA C35 H35 SING N N 74 4QA C36 H36 SING N N 75 4QA C36 H37 SING N N 76 4QA C36 H38 SING N N 77 # 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 4QA SMILES ACDLabs 12.01 "C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O" 4QA InChI InChI 1.03 "InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)" 4QA InChIKey InChI 1.03 KZMSAJWZLCSCQP-UHFFFAOYSA-N 4QA SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1" 4QA SMILES CACTVS 3.385 "CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1" 4QA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5" 4QA SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5" # 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 4QA "SYSTEMATIC NAME" ACDLabs 12.01 "4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one" 4QA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QA "Create component" 2015-05-08 RCSB 4QA "Initial release" 2015-08-05 RCSB #