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 
# 
