data_JRA # _chem_comp.id JRA _chem_comp.name ;3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-18 _chem_comp.pdbx_modified_date 2018-12-14 _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 584.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRA _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 6MGH _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 JRA CHA C1 C 0 1 N N N 44.266 -1.948 24.983 2.306 0.188 -0.456 CHA JRA 1 JRA NA N1 N 0 1 Y N N 42.231 -2.849 26.059 0.391 -1.346 -0.128 NA JRA 2 JRA C1A C2 C 0 1 Y N N 43.250 -2.006 26.048 1.687 -1.068 -0.502 C1A JRA 3 JRA C2A C3 C 0 1 Y N N 43.276 -1.095 27.172 2.276 -2.257 -0.937 C2A JRA 4 JRA C3A C4 C 0 1 Y N N 42.151 -1.452 27.931 1.329 -3.259 -0.825 C3A JRA 5 JRA C4A C5 C 0 1 Y N N 41.569 -2.570 27.204 0.162 -2.685 -0.322 C4A JRA 6 JRA CMA C6 C 0 1 N N N 41.713 -0.859 29.233 1.524 -4.710 -1.182 CMA JRA 7 JRA CAA C7 C 0 1 N N N 44.269 0.001 27.482 3.688 -2.420 -1.438 CAA JRA 8 JRA CBA C8 C 0 1 N N N 45.594 -0.678 27.807 4.612 -2.746 -0.263 CBA JRA 9 JRA CGA C9 C 0 1 N N N 46.565 0.455 28.054 6.023 -2.909 -0.765 CGA JRA 10 JRA O1A O1 O 0 1 N N N 47.288 0.786 27.092 6.266 -2.777 -1.941 O1A JRA 11 JRA O2A O2 O 0 1 N N N 46.586 0.969 29.185 7.012 -3.200 0.096 O2A JRA 12 JRA CHB C10 C 0 1 N N N 40.283 -3.250 27.508 -1.043 -3.365 -0.053 CHB JRA 13 JRA NB N2 N 0 1 N N N 38.613 -1.581 28.301 -1.862 -1.603 1.460 NB JRA 14 JRA C1B C11 C 0 1 N N N 38.981 -2.830 28.097 -2.026 -2.756 0.703 C1B JRA 15 JRA C2B C12 C 0 1 N N N 37.913 -3.790 28.493 -3.354 -3.203 0.830 C2B JRA 16 JRA C3B C13 C 0 1 N N N 36.863 -2.960 29.041 -4.011 -2.321 1.669 C3B JRA 17 JRA C4B C14 C 0 1 N N N 37.390 -1.600 28.902 -3.029 -1.300 2.061 C4B JRA 18 JRA CMB C15 C 0 1 N N N 37.932 -5.300 28.396 -3.952 -4.420 0.172 CMB JRA 19 JRA CAB C16 C 0 1 N N N 35.619 -3.514 29.619 -5.421 -2.392 2.089 CAB JRA 20 JRA CBB C17 C 0 1 N N N 34.756 -2.815 30.258 -5.952 -1.404 2.804 CBB JRA 21 JRA OB O3 O 0 1 N N N 36.786 -0.510 29.192 -3.231 -0.354 2.800 OB JRA 22 JRA NC N3 N 0 1 N N N 41.161 -5.257 21.801 -2.446 0.929 -0.791 NC JRA 23 JRA C1C C18 C 0 1 N N N 40.038 -5.832 21.369 -3.598 0.303 -1.063 C1C JRA 24 JRA C2C C19 C 0 1 N N R 40.220 -6.359 19.973 -4.732 1.302 -1.052 C2C JRA 25 JRA C3C C20 C 0 1 N N S 41.383 -5.509 19.575 -4.049 2.644 -0.724 C3C JRA 26 JRA C4C C21 C 0 1 N N N 42.054 -5.101 20.850 -2.589 2.280 -0.573 C4C JRA 27 JRA CMC C22 C 0 1 N N N 40.556 -7.843 20.062 -5.403 1.364 -2.426 CMC JRA 28 JRA CAC C23 C 0 1 N N N 42.271 -5.667 18.332 -4.241 3.625 -1.852 CAC JRA 29 JRA CBC C24 C 0 1 N N N 42.998 -6.719 17.994 -4.858 4.760 -1.636 CBC JRA 30 JRA OC O4 O 0 1 N N N 39.059 -6.177 22.002 -3.713 -0.884 -1.284 OC JRA 31 JRA CHD C25 C 0 1 N N N 43.294 -4.608 20.865 -1.595 3.134 -0.282 CHD JRA 32 JRA ND N4 N 0 1 N N N 43.360 -3.456 23.101 0.189 1.406 -0.413 ND JRA 33 JRA C1D C26 C 0 1 N N N 43.876 -3.689 21.839 -0.204 2.664 -0.264 C1D JRA 34 JRA C2D C27 C 0 1 N N N 45.109 -2.971 21.493 0.940 3.478 -0.086 C2D JRA 35 JRA C3D C28 C 0 1 N N N 45.363 -2.196 22.702 2.023 2.659 -0.134 C3D JRA 36 JRA C4D C29 C 0 1 N N N 44.247 -2.549 23.617 1.532 1.345 -0.343 C4D JRA 37 JRA CMD C30 C 0 1 N N N 45.941 -2.956 20.204 0.953 4.971 0.118 CMD JRA 38 JRA CAD C31 C 0 1 N N N 46.493 -1.240 22.990 3.467 3.068 0.006 CAD JRA 39 JRA CBD C32 C 0 1 N N N 45.933 0.181 23.074 3.907 2.893 1.461 CBD JRA 40 JRA CGD C33 C 0 1 N N N 46.173 0.976 21.832 5.351 3.302 1.601 CGD JRA 41 JRA O1D O5 O 0 1 N N N 45.233 1.707 21.433 5.955 3.231 2.797 O1D JRA 42 JRA O2D O6 O 0 1 N N N 47.294 0.895 21.274 5.964 3.694 0.636 O2D JRA 43 JRA H1 H1 H 0 1 N N N 45.156 -1.388 25.227 3.383 0.262 -0.502 H1 JRA 44 JRA H3 H3 H 0 1 N N N 42.001 -3.539 25.373 -0.250 -0.705 0.217 H3 JRA 45 JRA H4 H4 H 0 1 N N N 41.011 -0.034 29.043 1.889 -5.253 -0.310 H4 JRA 46 JRA H5 H5 H 0 1 N N N 41.216 -1.631 29.839 0.573 -5.135 -1.503 H5 JRA 47 JRA H6 H6 H 0 1 N N N 42.590 -0.476 29.775 2.250 -4.790 -1.991 H6 JRA 48 JRA H7 H7 H 0 1 N N N 44.387 0.662 26.611 3.724 -3.231 -2.165 H7 JRA 49 JRA H8 H8 H 0 1 N N N 43.925 0.590 28.345 4.014 -1.493 -1.911 H8 JRA 50 JRA H9 H9 H 0 1 N N N 45.496 -1.306 28.705 4.575 -1.935 0.464 H9 JRA 51 JRA H10 H10 H 0 1 N N N 45.929 -1.297 26.961 4.285 -3.672 0.209 H10 JRA 52 JRA H11 H11 H 0 1 N N N 47.240 1.657 29.208 7.901 -3.295 -0.273 H11 JRA 53 JRA H12 H12 H 0 1 N N N 40.295 -4.296 27.238 -1.199 -4.362 -0.438 H12 JRA 54 JRA H14 H14 H 0 1 N N N 36.982 -5.704 28.775 -3.826 -5.285 0.824 H14 JRA 55 JRA H15 H15 H 0 1 N N N 38.064 -5.598 27.345 -5.014 -4.252 -0.007 H15 JRA 56 JRA H16 H16 H 0 1 N N N 38.764 -5.695 28.997 -3.448 -4.604 -0.777 H16 JRA 57 JRA H17 H17 H 0 1 N N N 35.427 -4.570 29.495 -6.024 -3.246 1.816 H17 JRA 58 JRA H18 H18 H 0 1 N N N 33.868 -3.284 30.655 -5.380 -0.509 2.996 H18 JRA 59 JRA H19 H19 H 0 1 N N N 34.917 -1.757 30.400 -6.955 -1.498 3.193 H19 JRA 60 JRA H20 H20 H 0 1 N N N 41.308 -4.974 22.749 -1.591 0.472 -0.748 H20 JRA 61 JRA H21 H21 H 0 1 N N N 39.337 -6.177 19.343 -5.460 1.044 -0.284 H21 JRA 62 JRA H22 H22 H 0 1 N N N 40.863 -4.574 19.320 -4.437 3.053 0.209 H22 JRA 63 JRA H24 H24 H 0 1 N N N 39.658 -8.406 20.358 -5.856 0.399 -2.653 H24 JRA 64 JRA H25 H25 H 0 1 N N N 40.905 -8.199 19.082 -6.174 2.135 -2.419 H25 JRA 65 JRA H26 H26 H 0 1 N N N 41.348 -7.995 20.810 -4.657 1.603 -3.184 H26 JRA 66 JRA H27 H27 H 0 1 N N N 42.306 -4.824 17.658 -3.869 3.392 -2.839 H27 JRA 67 JRA H28 H28 H 0 1 N N N 43.583 -6.702 17.086 -5.230 4.993 -0.649 H28 JRA 68 JRA H29 H29 H 0 1 N N N 43.007 -7.595 18.626 -4.995 5.463 -2.445 H29 JRA 69 JRA H30 H30 H 0 1 N N N 43.943 -4.926 20.063 -1.819 4.167 -0.060 H30 JRA 70 JRA H33 H33 H 0 1 N N N 46.805 -2.288 20.333 -0.069 5.348 0.110 H33 JRA 71 JRA H34 H34 H 0 1 N N N 46.295 -3.974 19.984 1.418 5.202 1.077 H34 JRA 72 JRA H35 H35 H 0 1 N N N 45.320 -2.596 19.371 1.521 5.442 -0.684 H35 JRA 73 JRA H36 H36 H 0 1 N N N 46.967 -1.507 23.946 4.085 2.444 -0.639 H36 JRA 74 JRA H37 H37 H 0 1 N N N 47.238 -1.296 22.183 3.578 4.113 -0.284 H37 JRA 75 JRA H38 H38 H 0 1 N N N 46.412 0.697 23.919 3.289 3.517 2.106 H38 JRA 76 JRA H39 H39 H 0 1 N N N 44.849 0.121 23.248 3.796 1.848 1.751 H39 JRA 77 JRA H40 H40 H 0 1 N N N 45.506 2.178 20.655 6.882 3.504 2.838 H40 JRA 78 JRA H2 H2 H 0 1 N N N 39.138 -0.765 28.058 -1.038 -1.099 1.545 H2 JRA 79 # 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 JRA CBC CAC DOUB N N 1 JRA CAC C3C SING N N 2 JRA C3C C2C SING N N 3 JRA C3C C4C SING N N 4 JRA C2C CMC SING N N 5 JRA C2C C1C SING N N 6 JRA CMD C2D SING N N 7 JRA C4C CHD DOUB N Z 8 JRA C4C NC SING N N 9 JRA CHD C1D SING N N 10 JRA O2D CGD DOUB N N 11 JRA C1C NC SING N N 12 JRA C1C OC DOUB N N 13 JRA O1D CGD SING N N 14 JRA C2D C1D SING N N 15 JRA C2D C3D DOUB N N 16 JRA CGD CBD SING N N 17 JRA C1D ND DOUB N N 18 JRA C3D CAD SING N N 19 JRA C3D C4D SING N N 20 JRA CAD CBD SING N N 21 JRA ND C4D SING N N 22 JRA C4D CHA DOUB N Z 23 JRA CHA C1A SING N N 24 JRA C1A NA SING Y N 25 JRA C1A C2A DOUB Y N 26 JRA NA C4A SING Y N 27 JRA O1A CGA DOUB N N 28 JRA C2A CAA SING N N 29 JRA C2A C3A SING Y N 30 JRA C4A CHB SING N N 31 JRA C4A C3A DOUB Y N 32 JRA CAA CBA SING N N 33 JRA CHB C1B DOUB N Z 34 JRA CBA CGA SING N N 35 JRA C3A CMA SING N N 36 JRA CGA O2A SING N N 37 JRA C1B NB SING N N 38 JRA C1B C2B SING N N 39 JRA NB C4B SING N N 40 JRA CMB C2B SING N N 41 JRA C2B C3B DOUB N N 42 JRA C4B C3B SING N N 43 JRA C4B OB DOUB N N 44 JRA C3B CAB SING N N 45 JRA CAB CBB DOUB N N 46 JRA CHA H1 SING N N 47 JRA NA H3 SING N N 48 JRA CMA H4 SING N N 49 JRA CMA H5 SING N N 50 JRA CMA H6 SING N N 51 JRA CAA H7 SING N N 52 JRA CAA H8 SING N N 53 JRA CBA H9 SING N N 54 JRA CBA H10 SING N N 55 JRA O2A H11 SING N N 56 JRA CHB H12 SING N N 57 JRA CMB H14 SING N N 58 JRA CMB H15 SING N N 59 JRA CMB H16 SING N N 60 JRA CAB H17 SING N N 61 JRA CBB H18 SING N N 62 JRA CBB H19 SING N N 63 JRA NC H20 SING N N 64 JRA C2C H21 SING N N 65 JRA C3C H22 SING N N 66 JRA CMC H24 SING N N 67 JRA CMC H25 SING N N 68 JRA CMC H26 SING N N 69 JRA CAC H27 SING N N 70 JRA CBC H28 SING N N 71 JRA CBC H29 SING N N 72 JRA CHD H30 SING N N 73 JRA CMD H33 SING N N 74 JRA CMD H34 SING N N 75 JRA CMD H35 SING N N 76 JRA CAD H36 SING N N 77 JRA CAD H37 SING N N 78 JRA CBD H38 SING N N 79 JRA CBD H39 SING N N 80 JRA O1D H40 SING N N 81 JRA NB H2 SING N N 82 # 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 JRA InChI InChI 1.03 ;InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20+/m1/s1 ; JRA InChIKey InChI 1.03 WLDQKQLRZDEERT-YTUMONHESA-N JRA SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" JRA SMILES CACTVS 3.385 "C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" JRA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C\3/C(=C(C(=N3)/C=C\4/[C@H]([C@H](C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O" JRA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O" # 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 JRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JRA "Create component" 2018-09-18 RCSB JRA "Initial release" 2018-12-19 RCSB #