data_EGF # _chem_comp.id EGF _chem_comp.name "~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 N5 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-20 _chem_comp.pdbx_modified_date 2020-06-12 _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 635.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGF _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 6LKA _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 EGF C1 C1 C 0 1 N N N 4.284 11.867 6.713 9.771 1.023 -2.323 C1 EGF 1 EGF C10 C2 C 0 1 N N S 6.413 7.609 -4.325 -2.841 1.750 -0.784 C10 EGF 2 EGF C11 C3 C 0 1 N N N 5.277 8.634 -4.369 -2.045 2.933 -0.231 C11 EGF 3 EGF C12 C4 C 0 1 N N S 4.199 8.422 -3.301 -2.990 4.109 0.024 C12 EGF 4 EGF C13 C5 C 0 1 N N N 3.404 7.125 -3.345 -2.188 5.371 0.419 C13 EGF 5 EGF C14 C6 C 0 1 N N N 2.104 7.483 -2.643 -3.119 6.020 1.467 C14 EGF 6 EGF C15 C7 C 0 1 N N N 3.110 9.478 -3.308 -3.866 3.832 1.225 C15 EGF 7 EGF C16 C8 C 0 1 N N N 7.376 7.847 -5.490 -3.386 2.097 -2.146 C16 EGF 8 EGF C17 C9 C 0 1 N N N 7.917 6.952 -6.294 -4.399 1.399 -2.654 C17 EGF 9 EGF C18 C10 C 0 1 N N N 7.285 5.665 -6.612 -4.977 0.283 -1.893 C18 EGF 10 EGF C19 C11 C 0 1 N N N 8.023 3.426 -6.385 -6.506 -1.528 -1.606 C19 EGF 11 EGF C2 C12 C 0 1 Y N N 4.425 10.811 5.683 8.327 0.960 -1.895 C2 EGF 12 EGF C20 C13 C 0 1 N N N 8.246 3.483 -4.899 -5.458 -2.611 -1.561 C20 EGF 13 EGF C21 C14 C 0 1 N N N 9.177 2.806 -4.254 -5.095 -3.125 -0.413 C21 EGF 14 EGF C22 C15 C 0 1 N N N 9.414 2.825 -2.779 -4.045 -4.206 -0.370 C22 EGF 15 EGF C23 C16 C 0 1 N N N 10.166 3.999 -2.318 -2.934 -3.800 0.599 C23 EGF 16 EGF C24 C17 C 0 1 N N S 9.273 5.784 -0.972 -1.128 -2.245 0.864 C24 EGF 17 EGF C25 C18 C 0 1 Y N N 10.456 6.442 -0.285 -0.168 -3.405 0.917 C25 EGF 18 EGF C26 C19 C 0 1 Y N N 11.307 5.701 0.526 0.518 -3.682 2.085 C26 EGF 19 EGF C27 C20 C 0 1 Y N N 12.377 6.313 1.162 1.400 -4.746 2.133 C27 EGF 20 EGF C28 C21 C 0 1 Y N N 12.604 7.663 1.000 1.595 -5.533 1.014 C28 EGF 21 EGF C29 C22 C 0 1 Y N N 11.766 8.408 0.206 0.909 -5.256 -0.154 C29 EGF 22 EGF C3 C23 C 0 1 Y N N 5.226 9.740 5.524 7.851 0.465 -0.729 C3 EGF 23 EGF C30 C24 C 0 1 Y N N 10.693 7.804 -0.434 0.023 -4.196 -0.201 C30 EGF 24 EGF C31 C25 C 0 1 N N N 4.327 5.504 1.260 2.970 1.268 1.957 C31 EGF 25 EGF C32 C26 C 0 1 N N N 3.644 4.857 2.454 1.955 0.863 3.028 C32 EGF 26 EGF C33 C27 C 0 1 N N N 3.300 6.142 0.341 4.327 1.530 2.614 C33 EGF 27 EGF C4 C28 C 0 1 Y N N 4.827 9.147 4.321 6.443 0.644 -0.831 C4 EGF 28 EGF C5 C29 C 0 1 N N N 5.373 7.937 3.690 5.422 0.272 0.179 C5 EGF 29 EGF C6 C30 C 0 1 N N S 5.391 6.525 1.709 3.109 0.140 0.933 C6 EGF 30 EGF C7 C31 C 0 1 N N N 6.159 7.108 0.522 1.785 -0.084 0.250 C7 EGF 31 EGF C8 C32 C 0 1 N N S 8.058 6.729 -0.996 -0.450 -1.052 0.190 C8 EGF 32 EGF C9 C33 C 0 1 N N N 7.155 6.598 -2.224 -1.368 0.142 0.242 C9 EGF 33 EGF N1 N1 N 0 1 N N N 4.832 7.601 2.513 4.117 0.507 -0.064 N1 EGF 34 EGF N2 N2 N 0 1 N N N 7.320 6.512 0.240 0.798 -0.740 0.891 N2 EGF 35 EGF N3 N3 N 0 1 N N N 7.114 7.650 -3.051 -1.956 0.572 -0.911 N3 EGF 36 EGF N4 N4 N 0 1 N N N 1.963 8.902 -2.954 -3.914 4.918 2.020 N4 EGF 37 EGF N5 N5 N 0 1 Y N N 3.841 9.813 3.773 6.231 1.203 -1.996 N5 EGF 38 EGF O1 O1 O 0 1 N N N 6.279 7.274 4.213 5.762 -0.244 1.225 O1 EGF 39 EGF O2 O2 O 0 1 N N N 5.721 8.070 -0.110 1.607 0.326 -0.878 O2 EGF 40 EGF O3 O3 O 0 1 N N N 6.489 5.582 -2.406 -1.580 0.711 1.291 O3 EGF 41 EGF O4 O4 O 0 1 N N N 3.266 10.678 -3.582 -4.440 2.786 1.440 O4 EGF 42 EGF O5 O5 O 0 1 N N N 6.091 5.433 -6.589 -4.522 -0.010 -0.805 O5 EGF 43 EGF O6 O6 O 0 1 N N N 8.205 4.747 -6.958 -6.012 -0.416 -2.401 O6 EGF 44 EGF O7 O7 O 0 1 N N N 9.601 5.312 -2.280 -2.287 -2.621 0.116 O7 EGF 45 EGF O8 O8 O 0 1 Y N N 3.578 10.886 4.637 7.266 1.389 -2.592 O8 EGF 46 EGF H1 H1 H 0 1 N N N 3.475 12.555 6.425 10.032 0.109 -2.856 H1 EGF 47 EGF H2 H2 H 0 1 N N N 4.044 11.404 7.682 9.918 1.881 -2.979 H2 EGF 48 EGF H3 H3 H 0 1 N N N 5.228 12.426 6.797 10.406 1.125 -1.443 H3 EGF 49 EGF H4 H4 H 0 1 N N N 5.970 6.610 -4.453 -3.665 1.517 -0.110 H4 EGF 50 EGF H5 H5 H 0 1 N N N 5.710 9.635 -4.228 -1.565 2.643 0.703 H5 EGF 51 EGF H6 H6 H 0 1 N N N 4.799 8.577 -5.358 -1.284 3.229 -0.954 H6 EGF 52 EGF H7 H7 H 0 1 N N N 4.697 8.469 -2.321 -3.600 4.305 -0.857 H7 EGF 53 EGF H8 H8 H 0 1 N N N 3.217 6.813 -4.383 -1.229 5.102 0.862 H8 EGF 54 EGF H9 H9 H 0 1 N N N 3.932 6.322 -2.810 -2.049 6.029 -0.439 H9 EGF 55 EGF H10 H10 H 0 1 N N N 1.261 6.901 -3.045 -2.530 6.492 2.253 H10 EGF 56 EGF H11 H11 H 0 1 N N N 2.179 7.319 -1.558 -3.769 6.755 0.991 H11 EGF 57 EGF H12 H12 H 0 1 N N N 7.646 8.876 -5.677 -2.955 2.911 -2.709 H12 EGF 58 EGF H14 H14 H 0 1 N N N 8.874 7.177 -6.741 -4.793 1.650 -3.628 H14 EGF 59 EGF H16 H16 H 0 1 N N N 7.000 3.077 -6.588 -7.417 -1.921 -2.057 H16 EGF 60 EGF H17 H17 H 0 1 N N N 8.744 2.729 -6.837 -6.719 -1.185 -0.594 H17 EGF 61 EGF H18 H18 H 0 1 N N N 7.598 4.123 -4.319 -5.006 -2.962 -2.478 H18 EGF 62 EGF H19 H19 H 0 1 N N N 9.828 2.180 -4.847 -5.546 -2.774 0.503 H19 EGF 63 EGF H20 H20 H 0 1 N N N 8.439 2.815 -2.270 -4.498 -5.138 -0.034 H20 EGF 64 EGF H21 H21 H 0 1 N N N 9.979 1.921 -2.506 -3.626 -4.344 -1.367 H21 EGF 65 EGF H22 H22 H 0 1 N N N 10.482 3.773 -1.289 -3.363 -3.602 1.582 H22 EGF 66 EGF H23 H23 H 0 1 N N N 11.052 4.067 -2.967 -2.206 -4.608 0.676 H23 EGF 67 EGF H24 H24 H 0 1 N N N 8.987 4.917 -0.358 -1.423 -1.971 1.877 H24 EGF 68 EGF H25 H25 H 0 1 N N N 11.134 4.644 0.662 0.366 -3.067 2.959 H25 EGF 69 EGF H26 H26 H 0 1 N N N 13.036 5.729 1.787 1.936 -4.962 3.045 H26 EGF 70 EGF H27 H27 H 0 1 N N N 13.439 8.134 1.496 2.284 -6.364 1.051 H27 EGF 71 EGF H28 H28 H 0 1 N N N 11.943 9.466 0.080 1.062 -5.871 -1.029 H28 EGF 72 EGF H29 H29 H 0 1 N N N 6.012 9.408 6.186 8.410 0.034 0.089 H29 EGF 73 EGF H30 H30 H 0 1 N N N 10.036 8.397 -1.053 -0.516 -3.983 -1.112 H30 EGF 74 EGF H31 H31 H 0 1 N N N 4.842 4.713 0.695 2.628 2.173 1.456 H31 EGF 75 EGF H32 H32 H 0 1 N N N 4.402 4.401 3.108 2.319 -0.016 3.560 H32 EGF 76 EGF H33 H33 H 0 1 N N N 3.087 5.621 3.016 1.822 1.684 3.732 H33 EGF 77 EGF H34 H34 H 0 1 N N N 2.948 4.081 2.102 1.001 0.631 2.555 H34 EGF 78 EGF H35 H35 H 0 1 N N N 2.558 5.388 0.040 5.050 1.819 1.852 H35 EGF 79 EGF H36 H36 H 0 1 N N N 2.795 6.963 0.870 4.228 2.334 3.344 H36 EGF 80 EGF H37 H37 H 0 1 N N N 3.804 6.537 -0.553 4.669 0.624 3.115 H37 EGF 81 EGF H38 H38 H 0 1 N N N 6.118 5.980 2.329 3.415 -0.775 1.440 H38 EGF 82 EGF H39 H39 H 0 1 N N N 8.448 7.758 -0.986 -0.232 -1.298 -0.849 H39 EGF 83 EGF H40 H40 H 0 1 N N N 4.030 8.098 2.181 3.846 0.919 -0.899 H40 EGF 84 EGF H41 H41 H 0 1 N N N 7.704 5.882 0.915 0.913 -1.005 1.817 H41 EGF 85 EGF H42 H42 H 0 1 N N N 7.581 8.493 -2.784 -1.803 0.133 -1.762 H42 EGF 86 EGF H43 H43 H 0 1 N N N 1.093 9.392 -2.906 -4.413 4.967 2.851 H43 EGF 87 # # 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 EGF O6 C18 SING N N 1 EGF O6 C19 SING N N 2 EGF C18 O5 DOUB N N 3 EGF C18 C17 SING N N 4 EGF C19 C20 SING N N 5 EGF C17 C16 DOUB N Z 6 EGF C16 C10 SING N N 7 EGF C20 C21 DOUB N E 8 EGF C11 C10 SING N N 9 EGF C11 C12 SING N N 10 EGF C10 N3 SING N N 11 EGF C21 C22 SING N N 12 EGF O4 C15 DOUB N N 13 EGF C13 C12 SING N N 14 EGF C13 C14 SING N N 15 EGF C15 C12 SING N N 16 EGF C15 N4 SING N N 17 EGF N3 C9 SING N N 18 EGF N4 C14 SING N N 19 EGF C22 C23 SING N N 20 EGF O3 C9 DOUB N N 21 EGF C23 O7 SING N N 22 EGF O7 C24 SING N N 23 EGF C9 C8 SING N N 24 EGF C8 C24 SING N N 25 EGF C8 N2 SING N N 26 EGF C24 C25 SING N N 27 EGF C30 C25 DOUB Y N 28 EGF C30 C29 SING Y N 29 EGF C25 C26 SING Y N 30 EGF O2 C7 DOUB N N 31 EGF C29 C28 DOUB Y N 32 EGF N2 C7 SING N N 33 EGF C33 C31 SING N N 34 EGF C7 C6 SING N N 35 EGF C26 C27 DOUB Y N 36 EGF C28 C27 SING Y N 37 EGF C31 C6 SING N N 38 EGF C31 C32 SING N N 39 EGF C6 N1 SING N N 40 EGF N1 C5 SING N N 41 EGF C5 O1 DOUB N N 42 EGF C5 C4 SING N N 43 EGF N5 C4 DOUB Y N 44 EGF N5 O8 SING Y N 45 EGF C4 C3 SING Y N 46 EGF O8 C2 SING Y N 47 EGF C3 C2 DOUB Y N 48 EGF C2 C1 SING N N 49 EGF C1 H1 SING N N 50 EGF C1 H2 SING N N 51 EGF C1 H3 SING N N 52 EGF C10 H4 SING N N 53 EGF C11 H5 SING N N 54 EGF C11 H6 SING N N 55 EGF C12 H7 SING N N 56 EGF C13 H8 SING N N 57 EGF C13 H9 SING N N 58 EGF C14 H10 SING N N 59 EGF C14 H11 SING N N 60 EGF C16 H12 SING N N 61 EGF C17 H14 SING N N 62 EGF C19 H16 SING N N 63 EGF C19 H17 SING N N 64 EGF C20 H18 SING N N 65 EGF C21 H19 SING N N 66 EGF C22 H20 SING N N 67 EGF C22 H21 SING N N 68 EGF C23 H22 SING N N 69 EGF C23 H23 SING N N 70 EGF C24 H24 SING N N 71 EGF C26 H25 SING N N 72 EGF C27 H26 SING N N 73 EGF C28 H27 SING N N 74 EGF C29 H28 SING N N 75 EGF C3 H29 SING N N 76 EGF C30 H30 SING N N 77 EGF C31 H31 SING N N 78 EGF C32 H32 SING N N 79 EGF C32 H33 SING N N 80 EGF C32 H34 SING N N 81 EGF C33 H35 SING N N 82 EGF C33 H36 SING N N 83 EGF C33 H37 SING N N 84 EGF C6 H38 SING N N 85 EGF C8 H39 SING N N 86 EGF N1 H40 SING N N 87 EGF N2 H41 SING N N 88 EGF N3 H42 SING N N 89 EGF N4 H43 SING N N 90 # # 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 EGF InChI InChI 1.03 "InChI=1S/C33H41N5O8/c1-20(2)27(36-31(41)25-18-21(3)46-38-25)32(42)37-28-29(22-10-6-4-7-11-22)45-17-9-5-8-16-44-26(39)13-12-24(35-33(28)43)19-23-14-15-34-30(23)40/h4-8,10-13,18,20,23-24,27-29H,9,14-17,19H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/b8-5+,13-12-/t23-,24+,27-,28-,29-/m0/s1" EGF InChIKey InChI 1.03 XPQNIWALCQRNAP-GPCDZKPZSA-N EGF SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/[C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4" EGF SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)c1cc(C)on1)C(=O)N[CH]2[CH](OCCC=CCOC(=O)C=C[CH](C[CH]3CCNC3=O)NC2=O)c4ccccc4" EGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)/C=C\[C@@H](NC2=O)C[C@@H]3CCNC3=O)c4ccccc4" EGF SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)NC(C(C)C)C(=O)NC2C(OCCC=CCOC(=O)C=CC(NC2=O)CC3CCNC3=O)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id EGF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-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 EGF "Create component" 2019-12-20 PDBJ EGF "Initial release" 2020-06-17 RCSB ##