data_EE4 # _chem_comp.id EE4 _chem_comp.name "N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 F N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _chem_comp.pdbx_modified_date 2018-05-25 _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 559.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EE4 _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 6C0T _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 EE4 C10 C1 C 0 1 Y N N -19.114 16.246 16.891 2.649 1.280 -2.634 C10 EE4 1 EE4 C13 C2 C 0 1 Y N N -17.220 18.268 17.558 1.156 1.109 -0.292 C13 EE4 2 EE4 C15 C3 C 0 1 N N N -18.412 19.994 16.125 -0.572 2.627 -1.248 C15 EE4 3 EE4 C21 C4 C 0 1 N N N -21.374 21.615 13.142 -4.391 3.779 1.503 C21 EE4 4 EE4 C22 C5 C 0 1 N N R -20.044 21.435 13.108 -3.508 2.607 1.025 C22 EE4 5 EE4 C24 C6 C 0 1 N N N -18.085 22.169 11.671 -4.898 0.609 1.129 C24 EE4 6 EE4 C26 C7 C 0 1 Y N N -17.354 23.131 10.814 -5.720 -0.434 0.482 C26 EE4 7 EE4 C28 C8 C 0 1 Y N N -16.933 25.392 9.987 -7.086 -2.408 0.631 C28 EE4 8 EE4 C01 C9 C 0 1 N N N -20.186 11.343 22.627 8.284 2.864 2.453 C01 EE4 9 EE4 C02 C10 C 0 1 N N N -20.742 11.653 21.248 7.356 2.447 1.310 C02 EE4 10 EE4 C03 C11 C 0 1 N N N -19.714 12.540 20.398 6.963 0.979 1.483 C03 EE4 11 EE4 C05 C12 C 0 1 Y N N -19.525 12.577 18.052 5.653 -0.694 0.419 C05 EE4 12 EE4 C06 C13 C 0 1 Y N N -18.374 13.306 17.627 4.798 -1.146 -0.599 C06 EE4 13 EE4 C07 C14 C 0 1 N N N -17.869 14.528 18.381 4.380 -0.232 -1.675 C07 EE4 14 EE4 C09 C15 C 0 1 Y N N -18.034 15.963 17.768 3.099 0.501 -1.567 C09 EE4 15 EE4 C11 C16 C 0 1 Y N N -19.236 17.517 16.366 1.459 1.968 -2.531 C11 EE4 16 EE4 C12 C17 C 0 1 Y N N -18.252 18.543 16.718 0.706 1.887 -1.359 C12 EE4 17 EE4 C14 C18 C 0 1 Y N N -17.092 16.958 18.098 2.342 0.415 -0.397 C14 EE4 18 EE4 C18 C19 C 0 1 N N R -19.538 21.515 14.552 -2.564 3.280 -0.006 C18 EE4 19 EE4 C19 C20 C 0 1 N N N -20.652 22.256 15.331 -2.345 4.674 0.633 C19 EE4 20 EE4 C27 C21 C 0 1 Y N N -17.647 24.523 10.856 -6.312 -1.427 1.253 C27 EE4 21 EE4 C29 C22 C 0 1 Y N N -15.975 24.875 9.093 -7.259 -2.381 -0.768 C29 EE4 22 EE4 C32 C23 C 0 1 Y N N -16.937 26.819 9.747 -7.833 -3.566 1.114 C32 EE4 23 EE4 C33 C24 C 0 1 Y N N -15.695 23.464 9.056 -6.664 -1.368 -1.520 C33 EE4 24 EE4 C34 C25 C 0 1 Y N N -16.399 22.606 9.908 -5.905 -0.417 -0.908 C34 EE4 25 EE4 C35 C26 C 0 1 Y N N -17.690 12.902 16.517 4.347 -2.471 -0.585 C35 EE4 26 EE4 C37 C27 C 0 1 Y N N -18.105 11.799 15.816 4.746 -3.324 0.432 C37 EE4 27 EE4 C39 C28 C 0 1 N N N -17.723 10.007 14.235 4.749 -5.433 1.531 C39 EE4 28 EE4 C40 C29 C 0 1 Y N N -19.233 11.089 16.231 5.591 -2.867 1.433 C40 EE4 29 EE4 C41 C30 C 0 1 Y N N -19.932 11.496 17.361 6.046 -1.562 1.424 C41 EE4 30 EE4 F36 F1 F 0 1 N N N -16.597 13.605 16.127 3.524 -2.917 -1.559 F36 EE4 31 EE4 N17 N1 N 0 1 N N N -19.417 20.221 15.038 -1.300 2.548 -0.116 N17 EE4 32 EE4 N20 N2 N 0 1 N N N -21.779 22.056 14.635 -3.650 5.024 1.233 N20 EE4 33 EE4 N23 N3 N 0 1 N N N -19.343 22.545 12.269 -4.323 1.573 0.383 N23 EE4 34 EE4 N30 N4 N 0 1 Y N N -15.454 25.916 8.399 -8.052 -3.449 -1.086 N30 EE4 35 EE4 N31 N5 N 0 1 Y N N -16.031 27.084 8.788 -8.380 -4.143 0.083 N31 EE4 36 EE4 O04 O1 O 0 1 N N N -20.293 12.999 19.291 6.097 0.589 0.415 O04 EE4 37 EE4 O08 O2 O 0 1 N N N -17.323 14.405 19.457 5.087 -0.081 -2.653 O08 EE4 38 EE4 O16 O3 O 0 1 N N N -17.784 20.880 16.528 -0.964 3.305 -2.177 O16 EE4 39 EE4 O25 O4 O 0 1 N N N -17.675 21.089 11.814 -4.741 0.598 2.335 O25 EE4 40 EE4 O38 O5 O 0 1 N N N -17.411 11.398 14.687 4.304 -4.610 0.451 O38 EE4 41 EE4 H1 H1 H 0 1 N N N -19.830 15.478 16.638 3.234 1.347 -3.539 H1 EE4 42 EE4 H2 H2 H 0 1 N N N -16.504 19.036 17.813 0.570 1.042 0.613 H2 EE4 43 EE4 H3 H3 H 0 1 N N N -21.662 22.402 12.429 -5.333 3.781 0.955 H3 EE4 44 EE4 H4 H4 H 0 1 N N N -21.884 20.677 12.879 -4.585 3.687 2.572 H4 EE4 45 EE4 H5 H5 H 0 1 N N N -19.775 20.454 12.688 -2.938 2.191 1.855 H5 EE4 46 EE4 H6 H6 H 0 1 N N N -20.911 10.734 23.187 7.769 2.736 3.405 H6 EE4 47 EE4 H7 H7 H 0 1 N N N -19.242 10.787 22.525 9.180 2.244 2.438 H7 EE4 48 EE4 H8 H8 H 0 1 N N N -20.002 12.283 23.168 8.564 3.911 2.330 H8 EE4 49 EE4 H9 H9 H 0 1 N N N -21.687 12.205 21.357 6.460 3.067 1.325 H9 EE4 50 EE4 H10 H10 H 0 1 N N N -20.928 10.709 20.715 7.872 2.576 0.358 H10 EE4 51 EE4 H11 H11 H 0 1 N N N -18.846 11.923 20.122 7.860 0.358 1.468 H11 EE4 52 EE4 H12 H12 H 0 1 N N N -19.379 13.391 21.010 6.448 0.850 2.434 H12 EE4 53 EE4 H13 H13 H 0 1 N N N -20.052 17.753 15.700 1.110 2.571 -3.356 H13 EE4 54 EE4 H14 H14 H 0 1 N N N -16.272 16.726 18.762 2.691 -0.187 0.429 H14 EE4 55 EE4 H15 H15 H 0 1 N N N -18.595 22.080 14.601 -3.048 3.368 -0.979 H15 EE4 56 EE4 H16 H16 H 0 1 N N N -20.750 21.842 16.346 -1.575 4.621 1.403 H16 EE4 57 EE4 H17 H17 H 0 1 N N N -20.426 23.331 15.393 -2.068 5.402 -0.129 H17 EE4 58 EE4 H18 H18 H 0 1 N N N -18.395 24.910 11.533 -6.174 -1.440 2.325 H18 EE4 59 EE4 H19 H19 H 0 1 N N N -17.559 27.545 10.250 -7.917 -3.886 2.142 H19 EE4 60 EE4 H20 H20 H 0 1 N N N -14.951 23.072 8.379 -6.795 -1.345 -2.592 H20 EE4 61 EE4 H21 H21 H 0 1 N N N -16.214 21.542 9.875 -5.440 0.359 -1.500 H21 EE4 62 EE4 H22 H22 H 0 1 N N N -17.132 9.771 13.338 4.325 -6.431 1.427 H22 EE4 63 EE4 H23 H23 H 0 1 N N N -17.472 9.296 15.036 5.838 -5.497 1.514 H23 EE4 64 EE4 H24 H24 H 0 1 N N N -18.795 9.930 13.999 4.426 -4.997 2.477 H24 EE4 65 EE4 H25 H25 H 0 1 N N N -19.562 10.224 15.674 5.899 -3.537 2.223 H25 EE4 66 EE4 H26 H26 H 0 1 N N N -20.802 10.945 17.685 6.703 -1.215 2.208 H26 EE4 67 EE4 H27 H27 H 0 1 N N N -19.976 19.474 14.679 -0.987 2.007 0.625 H27 EE4 68 EE4 H28 H28 H 0 1 N N N -22.313 22.901 14.606 -4.176 5.633 0.624 H28 EE4 69 EE4 H30 H30 H 0 1 N N N -19.738 23.456 12.153 -4.448 1.581 -0.579 H30 EE4 70 EE4 H31 H31 H 0 1 N N N -14.745 25.836 7.699 -8.342 -3.688 -1.981 H31 EE4 71 # 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 EE4 N30 N31 SING Y N 1 EE4 N30 C29 SING Y N 2 EE4 N31 C32 DOUB Y N 3 EE4 C33 C29 DOUB Y N 4 EE4 C33 C34 SING Y N 5 EE4 C29 C28 SING Y N 6 EE4 C32 C28 SING Y N 7 EE4 C34 C26 DOUB Y N 8 EE4 C28 C27 DOUB Y N 9 EE4 C26 C27 SING Y N 10 EE4 C26 C24 SING N N 11 EE4 C24 O25 DOUB N N 12 EE4 C24 N23 SING N N 13 EE4 N23 C22 SING N N 14 EE4 C22 C21 SING N N 15 EE4 C22 C18 SING N N 16 EE4 C21 N20 SING N N 17 EE4 C39 O38 SING N N 18 EE4 C18 N17 SING N N 19 EE4 C18 C19 SING N N 20 EE4 N20 C19 SING N N 21 EE4 O38 C37 SING N N 22 EE4 N17 C15 SING N N 23 EE4 C37 C40 DOUB Y N 24 EE4 C37 C35 SING Y N 25 EE4 C15 O16 DOUB N N 26 EE4 C15 C12 SING N N 27 EE4 F36 C35 SING N N 28 EE4 C40 C41 SING Y N 29 EE4 C11 C12 DOUB Y N 30 EE4 C11 C10 SING Y N 31 EE4 C35 C06 DOUB Y N 32 EE4 C12 C13 SING Y N 33 EE4 C10 C09 DOUB Y N 34 EE4 C41 C05 DOUB Y N 35 EE4 C13 C14 DOUB Y N 36 EE4 C06 C05 SING Y N 37 EE4 C06 C07 SING N N 38 EE4 C09 C14 SING Y N 39 EE4 C09 C07 SING N N 40 EE4 C05 O04 SING N N 41 EE4 C07 O08 DOUB N N 42 EE4 O04 C03 SING N N 43 EE4 C03 C02 SING N N 44 EE4 C02 C01 SING N N 45 EE4 C10 H1 SING N N 46 EE4 C13 H2 SING N N 47 EE4 C21 H3 SING N N 48 EE4 C21 H4 SING N N 49 EE4 C22 H5 SING N N 50 EE4 C01 H6 SING N N 51 EE4 C01 H7 SING N N 52 EE4 C01 H8 SING N N 53 EE4 C02 H9 SING N N 54 EE4 C02 H10 SING N N 55 EE4 C03 H11 SING N N 56 EE4 C03 H12 SING N N 57 EE4 C11 H13 SING N N 58 EE4 C14 H14 SING N N 59 EE4 C18 H15 SING N N 60 EE4 C19 H16 SING N N 61 EE4 C19 H17 SING N N 62 EE4 C27 H18 SING N N 63 EE4 C32 H19 SING N N 64 EE4 C33 H20 SING N N 65 EE4 C34 H21 SING N N 66 EE4 C39 H22 SING N N 67 EE4 C39 H23 SING N N 68 EE4 C39 H24 SING N N 69 EE4 C40 H25 SING N N 70 EE4 C41 H26 SING N N 71 EE4 N17 H27 SING N N 72 EE4 N20 H28 SING N N 73 EE4 N23 H30 SING N N 74 EE4 N30 H31 SING N N 75 # 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 EE4 SMILES ACDLabs 12.01 "c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5" EE4 InChI InChI 1.03 "InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1" EE4 InChIKey InChI 1.03 AYXNTJKOINXKAJ-DHIUTWEWSA-N EE4 SMILES_CANONICAL CACTVS 3.385 "CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5[nH]ncc5c4" EE4 SMILES CACTVS 3.385 "CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[CH]3CNC[CH]3NC(=O)c4ccc5[nH]ncc5c4" EE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC" EE4 SMILES "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)NC3CNCC3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC" # 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 EE4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide" EE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{R},4~{R})-4-[[4-(2-fluoranyl-3-methoxy-6-propoxy-phenyl)carbonylphenyl]carbonylamino]pyrrolidin-3-yl]-1~{H}-indazole-5-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 EE4 "Create component" 2018-01-03 RCSB EE4 "Initial release" 2018-05-30 RCSB #