data_4CE # _chem_comp.id 4CE _chem_comp.name "(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 Cl2 N10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-27 _chem_comp.pdbx_modified_date 2015-05-22 _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 663.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CE _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 4Y8X _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 4CE C13 C1 C 0 1 Y N N 46.289 -21.495 30.494 5.078 -1.184 -0.350 C13 4CE 1 4CE C17 C2 C 0 1 Y N N 44.558 -21.892 32.118 4.840 -2.115 1.865 C17 4CE 2 4CE C16 C3 C 0 1 Y N N 45.500 -22.242 33.057 6.167 -2.479 1.874 C16 4CE 3 4CE C15 C4 C 0 1 Y N N 46.858 -22.250 32.729 6.972 -2.204 0.773 C15 4CE 4 4CE C19 C5 C 0 1 N N N 48.698 -21.774 31.185 7.290 -1.270 -1.499 C19 4CE 5 4CE C20 C6 C 0 1 N N N 49.616 -22.090 32.201 8.600 -1.654 -1.437 C20 4CE 6 4CE C21 C7 C 0 1 N N N 49.171 -22.477 33.517 9.091 -2.301 -0.293 C21 4CE 7 4CE C12 C8 C 0 1 Y N N 44.933 -21.534 30.826 4.288 -1.467 0.756 C12 4CE 8 4CE C34 C9 C 0 1 Y N N 38.846 -15.104 25.329 -6.213 -4.074 -1.977 C34 4CE 9 4CE C27 C10 C 0 1 Y N N 35.637 -13.797 27.964 -8.303 -1.469 0.884 C27 4CE 10 4CE N1 N1 N 0 1 N N N 39.855 -24.992 28.343 -0.017 4.851 0.048 N1 4CE 11 4CE C2 C11 C 0 1 N N N 39.322 -25.130 26.957 1.139 5.235 0.872 C2 4CE 12 4CE C3 C12 C 0 1 N N N 40.262 -25.938 26.072 1.973 6.258 0.093 C3 4CE 13 4CE N4 N2 N 0 1 N N N 40.608 -27.205 26.710 1.110 7.371 -0.325 N4 4CE 14 4CE C5 C13 C 0 1 N N N 41.237 -26.941 27.989 0.061 6.915 -1.246 C5 4CE 15 4CE C6 C14 C 0 1 N N N 40.273 -26.288 28.917 -0.852 5.919 -0.522 C6 4CE 16 4CE C7 C15 C 0 1 Y N N 41.849 -21.203 29.133 1.042 0.041 0.397 C7 4CE 17 4CE N8 N3 N 0 1 Y N N 42.602 -20.963 28.033 0.696 -1.063 1.107 N8 4CE 18 4CE C9 C16 C 0 1 Y N N 43.888 -21.009 28.438 1.840 -1.774 1.340 C9 4CE 19 4CE C10 C17 C 0 1 Y N N 43.885 -21.288 29.813 2.856 -1.079 0.762 C10 4CE 20 4CE N11 N4 N 0 1 Y N N 42.563 -21.391 30.213 2.330 0.026 0.195 N11 4CE 21 4CE C14 C18 C 0 1 Y N N 47.264 -21.851 31.440 6.424 -1.552 -0.347 C14 4CE 22 4CE CL1 CL1 CL 0 0 N N N 45.158 -20.724 27.331 1.972 -3.273 2.205 CL1 4CE 23 4CE N22 N5 N 0 1 N N N 47.818 -22.565 33.694 8.306 -2.562 0.766 N22 4CE 24 4CE O23 O1 O 0 1 N N N 49.936 -22.635 34.484 10.263 -2.635 -0.258 O23 4CE 25 4CE O24 O2 O 0 1 N N N 49.065 -21.339 29.987 6.803 -0.644 -2.596 O24 4CE 26 4CE C25 C19 C 0 1 N N S 40.367 -21.305 29.116 0.092 1.107 -0.084 C25 4CE 27 4CE C26 C20 C 0 1 Y N N 36.826 -13.965 27.263 -7.849 -2.188 -0.205 C26 4CE 28 4CE C28 C21 C 0 1 Y N N 35.310 -14.693 28.954 -7.467 -0.571 1.530 C28 4CE 29 4CE C29 C22 C 0 1 Y N N 36.141 -15.748 29.267 -6.170 -0.391 1.094 C29 4CE 30 4CE C30 C23 C 0 1 Y N N 37.377 -15.890 28.631 -5.697 -1.116 -0.004 C30 4CE 31 4CE C31 C24 C 0 1 Y N N 37.705 -15.009 27.576 -6.551 -2.017 -0.660 C31 4CE 32 4CE N32 N6 N 0 1 Y N N 38.737 -15.332 26.641 -6.091 -2.745 -1.762 N32 4CE 33 4CE CL2 CL2 CL 0 0 N N N 33.837 -14.467 29.872 -8.054 0.330 2.892 CL2 4CE 34 4CE N35 N7 N 0 1 Y N N 40.064 -15.334 24.933 -5.640 -4.336 -3.122 N35 4CE 35 4CE N36 N8 N 0 1 Y N N 40.735 -15.716 26.046 -5.165 -3.265 -3.647 N36 4CE 36 4CE N37 N9 N 0 1 Y N N 39.956 -15.722 27.086 -5.403 -2.252 -2.885 N37 4CE 37 4CE C38 C25 C 0 1 N N N 38.266 -16.912 29.197 -4.317 -0.929 -0.474 C38 4CE 38 4CE C39 C26 C 0 1 N N N 38.723 -17.997 28.599 -3.470 -0.138 0.217 C39 4CE 39 4CE C40 C27 C 0 1 N N N 39.475 -19.066 29.321 -2.096 0.048 -0.251 C40 4CE 40 4CE O41 O3 O 0 1 N N N 39.732 -19.032 30.545 -1.717 -0.511 -1.264 O41 4CE 41 4CE N42 N10 N 0 1 N N N 39.845 -20.092 28.543 -1.250 0.837 0.439 N42 4CE 42 4CE C43 C28 C 0 1 N N N 39.920 -22.518 28.295 0.567 2.475 0.412 C43 4CE 43 4CE C44 C29 C 0 1 N N N 40.063 -23.835 29.034 -0.301 3.553 -0.183 C44 4CE 44 4CE O45 O4 O 0 1 N N N 40.286 -23.873 30.243 -1.256 3.254 -0.869 O45 4CE 45 4CE C46 C30 C 0 1 N N N 41.499 -27.970 25.876 1.902 8.454 -0.924 C46 4CE 46 4CE H56 H1 H 0 1 N N N 46.590 -21.189 29.503 4.652 -0.688 -1.210 H56 4CE 47 4CE H58 H2 H 0 1 N N N 43.512 -21.895 32.387 4.220 -2.331 2.723 H58 4CE 48 4CE H57 H3 H 0 1 N N N 45.188 -22.513 34.055 6.584 -2.979 2.736 H57 4CE 49 4CE H59 H4 H 0 1 N N N 50.675 -22.042 31.992 9.258 -1.459 -2.270 H59 4CE 50 4CE H66 H5 H 0 1 N N N 38.040 -14.776 24.690 -6.690 -4.787 -1.321 H66 4CE 51 4CE H64 H6 H 0 1 N N N 34.978 -12.973 27.734 -9.316 -1.604 1.232 H64 4CE 52 4CE H48 H7 H 0 1 N N N 39.196 -24.128 26.522 0.792 5.680 1.805 H48 4CE 53 4CE H47 H8 H 0 1 N N N 38.347 -25.637 26.999 1.743 4.354 1.089 H47 4CE 54 4CE H50 H9 H 0 1 N N N 41.181 -25.359 25.897 2.772 6.637 0.731 H50 4CE 55 4CE H49 H10 H 0 1 N N N 39.768 -26.141 25.110 2.404 5.781 -0.787 H49 4CE 56 4CE H51 H12 H 0 1 N N N 41.577 -27.890 28.429 -0.527 7.770 -1.580 H51 4CE 57 4CE H52 H13 H 0 1 N N N 42.101 -26.277 27.838 0.519 6.429 -2.108 H52 4CE 58 4CE H54 H14 H 0 1 N N N 39.393 -26.934 29.049 -1.558 5.492 -1.234 H54 4CE 59 4CE H53 H15 H 0 1 N N N 40.755 -26.121 29.892 -1.394 6.426 0.276 H53 4CE 60 4CE H55 H16 H 0 1 N N N 42.271 -20.787 27.106 -0.199 -1.303 1.396 H55 4CE 61 4CE H60 H18 H 0 1 N N N 47.490 -22.880 34.585 8.682 -3.011 1.539 H60 4CE 62 4CE H61 H19 H 0 1 N N N 50.013 -21.329 29.930 7.457 -0.508 -3.295 H61 4CE 63 4CE H62 H20 H 0 1 N N N 39.999 -21.422 30.146 0.065 1.105 -1.173 H62 4CE 64 4CE H63 H21 H 0 1 N N N 37.075 -13.280 26.466 -8.507 -2.886 -0.702 H63 4CE 65 4CE H65 H22 H 0 1 N N N 35.834 -16.470 30.009 -5.522 0.310 1.599 H65 4CE 66 4CE H67 H23 H 0 1 N N N 38.582 -16.759 30.218 -3.981 -1.424 -1.373 H67 4CE 67 4CE H68 H24 H 0 1 N N N 38.545 -18.117 27.541 -3.805 0.357 1.116 H68 4CE 68 4CE H69 H25 H 0 1 N N N 39.757 -20.014 27.550 -1.529 1.227 1.282 H69 4CE 69 4CE H71 H26 H 0 1 N N N 40.530 -22.564 27.381 0.499 2.511 1.499 H71 4CE 70 4CE H70 H27 H 0 1 N N N 38.862 -22.384 28.024 1.602 2.632 0.107 H70 4CE 71 4CE H73 H28 H 0 1 N N N 41.746 -28.918 26.375 2.433 8.076 -1.798 H73 4CE 72 4CE H74 H29 H 0 1 N N N 41.010 -28.179 24.913 1.239 9.265 -1.225 H74 4CE 73 4CE H72 H30 H 0 1 N N N 42.421 -27.396 25.702 2.622 8.825 -0.194 H72 4CE 74 # 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 4CE N35 C34 DOUB Y N 1 4CE N35 N36 SING Y N 2 4CE C34 N32 SING Y N 3 4CE C46 N4 SING N N 4 4CE N36 N37 DOUB Y N 5 4CE C3 N4 SING N N 6 4CE C3 C2 SING N N 7 4CE N32 N37 SING Y N 8 4CE N32 C31 SING N N 9 4CE N4 C5 SING N N 10 4CE C2 N1 SING N N 11 4CE C26 C31 DOUB Y N 12 4CE C26 C27 SING Y N 13 4CE CL1 C9 SING N N 14 4CE C31 C30 SING Y N 15 4CE C27 C28 DOUB Y N 16 4CE C5 C6 SING N N 17 4CE N8 C9 SING Y N 18 4CE N8 C7 SING Y N 19 4CE C43 C44 SING N N 20 4CE C43 C25 SING N N 21 4CE N1 C6 SING N N 22 4CE N1 C44 SING N N 23 4CE C9 C10 DOUB Y N 24 4CE N42 C25 SING N N 25 4CE N42 C40 SING N N 26 4CE C39 C38 DOUB N E 27 4CE C39 C40 SING N N 28 4CE C30 C38 SING N N 29 4CE C30 C29 DOUB Y N 30 4CE C28 C29 SING Y N 31 4CE C28 CL2 SING N N 32 4CE C44 O45 DOUB N N 33 4CE C25 C7 SING N N 34 4CE C7 N11 DOUB Y N 35 4CE C40 O41 DOUB N N 36 4CE C10 N11 SING Y N 37 4CE C10 C12 SING N N 38 4CE O24 C19 SING N N 39 4CE C13 C12 DOUB Y N 40 4CE C13 C14 SING Y N 41 4CE C12 C17 SING Y N 42 4CE C19 C14 SING N N 43 4CE C19 C20 DOUB N N 44 4CE C14 C15 DOUB Y N 45 4CE C17 C16 DOUB Y N 46 4CE C20 C21 SING N N 47 4CE C15 C16 SING Y N 48 4CE C15 N22 SING N N 49 4CE C21 N22 SING N N 50 4CE C21 O23 DOUB N N 51 4CE C13 H56 SING N N 52 4CE C17 H58 SING N N 53 4CE C16 H57 SING N N 54 4CE C20 H59 SING N N 55 4CE C34 H66 SING N N 56 4CE C27 H64 SING N N 57 4CE C2 H48 SING N N 58 4CE C2 H47 SING N N 59 4CE C3 H50 SING N N 60 4CE C3 H49 SING N N 61 4CE C5 H51 SING N N 62 4CE C5 H52 SING N N 63 4CE C6 H54 SING N N 64 4CE C6 H53 SING N N 65 4CE N8 H55 SING N N 66 4CE N22 H60 SING N N 67 4CE O24 H61 SING N N 68 4CE C25 H62 SING N N 69 4CE C26 H63 SING N N 70 4CE C29 H65 SING N N 71 4CE C38 H67 SING N N 72 4CE C39 H68 SING N N 73 4CE N42 H69 SING N N 74 4CE C43 H71 SING N N 75 4CE C43 H70 SING N N 76 4CE C46 H73 SING N N 77 4CE C46 H74 SING N N 78 4CE C46 H72 SING N N 79 # 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 4CE SMILES ACDLabs 12.01 "c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl" 4CE InChI InChI 1.03 ;InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1 ; 4CE InChIKey InChI 1.03 NBMJTOOHXJGJNZ-RJOTYRNVSA-N 4CE SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5" 4CE SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)C[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5" 4CE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl" 4CE SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)CC(c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)C=Cc5cc(ccc5n6cnnn6)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 4CE "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide" 4CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E)-N-[(1S)-1-[5-chloranyl-4-(4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]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 4CE "Create component" 2015-02-27 RCSB 4CE "Initial release" 2015-05-27 RCSB #