data_O6E # _chem_comp.id O6E _chem_comp.name "3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H38 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _chem_comp.pdbx_modified_date 2020-05-01 _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 586.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6E _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 6TC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O6E CAH C1 C 0 1 N N N -1.031 161.935 17.260 5.785 4.269 -0.674 CAH O6E 1 O6E CAC C2 C 0 1 N N N 0.242 162.292 16.446 4.275 4.028 -0.713 CAC O6E 2 O6E CBJ C3 C 0 1 N N R 0.228 163.763 15.942 3.978 2.583 -0.307 CBJ O6E 3 O6E CBD C4 C 0 1 N N R -0.664 163.840 14.684 4.554 1.600 -1.345 CBD O6E 4 O6E CAT C5 C 0 1 N N N -1.862 164.817 14.809 5.521 0.621 -0.677 CAT O6E 5 O6E CAX C6 C 0 1 N N N 0.369 164.297 13.611 3.341 0.869 -1.872 CAX O6E 6 O6E OBQ O1 O 0 1 N N N 0.089 164.430 12.425 3.360 0.000 -2.718 OBQ O6E 7 O6E NBP N1 N 0 1 N N N 1.606 164.436 14.095 2.241 1.330 -1.263 NBP O6E 8 O6E CBN C7 C 0 1 N N N 1.645 164.179 15.412 2.489 2.316 -0.342 CBN O6E 9 O6E CAQ C8 C 0 1 N N N 2.732 164.188 16.205 1.558 2.944 0.406 CAQ O6E 10 O6E CAY C9 C 0 1 Y N N 4.015 164.531 15.889 0.225 2.469 0.421 CAY O6E 11 O6E NAN N2 N 0 1 Y N N 4.530 165.176 14.823 -0.182 1.213 0.062 NAN O6E 12 O6E CBE C10 C 0 1 Y N N 5.021 164.329 16.769 -0.898 3.201 0.809 CBE O6E 13 O6E CAU C11 C 0 1 N N N 4.831 163.642 18.176 -0.903 4.632 1.284 CAU O6E 14 O6E CBK C12 C 0 1 Y N N 6.153 164.798 16.243 -2.002 2.386 0.681 CBK O6E 15 O6E CAD C13 C 0 1 N N N 7.503 164.732 16.916 -3.428 2.763 0.990 CAD O6E 16 O6E CAI C14 C 0 1 N N N 8.185 163.393 16.481 -4.086 3.342 -0.264 CAI O6E 17 O6E CAM C15 C 0 1 N N N 9.599 163.233 17.132 -5.512 3.719 0.046 CAM O6E 18 O6E OBG O2 O 0 1 N N N 9.853 162.147 17.606 -6.288 4.251 -0.911 OBG O6E 19 O6E OBA O3 O 0 1 N N N 10.388 164.199 17.207 -5.956 3.543 1.156 OBA O6E 20 O6E CBO C16 C 0 1 Y N N 5.869 165.321 15.013 -1.557 1.141 0.214 CBO O6E 21 O6E CAO C17 C 0 1 N N N 6.843 165.885 14.201 -2.352 0.033 -0.048 CAO O6E 22 O6E CAV C18 C 0 1 N N N 6.751 166.352 12.929 -1.761 -1.236 -0.211 CAV O6E 23 O6E NAE N3 N 0 1 N N N 5.655 166.495 12.133 -0.473 -1.531 -0.008 NAE O6E 24 O6E CBB C19 C 0 1 N N N 7.816 166.841 12.213 -2.431 -2.416 -0.610 CBB O6E 25 O6E CAA C20 C 0 1 N N N 9.279 166.954 12.668 -3.895 -2.551 -0.938 CAA O6E 26 O6E CAF C21 C 0 1 N N N 9.735 165.473 12.583 -4.688 -2.782 0.350 CAF O6E 27 O6E CAL C22 C 0 1 N N N 11.262 165.344 12.528 -6.152 -2.916 0.022 CAL O6E 28 O6E OBF O4 O 0 1 N N N 11.810 164.777 11.582 -6.524 -2.836 -1.125 OBF O6E 29 O6E OAZ O5 O 0 1 N N N 11.849 165.681 13.528 -7.044 -3.125 1.004 OAZ O6E 30 O6E CBH C23 C 0 1 N N N 7.397 167.232 10.979 -1.498 -3.406 -0.641 CBH O6E 31 O6E CAR C24 C 0 1 N N N 8.323 167.864 9.900 -1.732 -4.848 -1.011 CAR O6E 32 O6E CBL C25 C 0 1 N N N 6.064 166.993 10.895 -0.268 -2.823 -0.257 CBL O6E 33 O6E CAP C26 C 0 1 N N N 5.165 167.271 9.892 0.972 -3.500 -0.155 CAP O6E 34 O6E CAW C27 C 0 1 N N N 5.380 167.389 8.546 2.071 -2.850 0.367 CAW O6E 35 O6E CBC C28 C 0 1 N N N 4.570 168.084 7.696 3.379 -3.362 0.408 CBC O6E 36 O6E CAS C29 C 0 1 N N N 3.316 168.894 8.096 3.826 -4.706 -0.105 CAS O6E 37 O6E NAJ N4 N 0 1 N N N 6.352 166.818 7.789 2.066 -1.580 0.933 NAJ O6E 38 O6E CBM C30 C 0 1 N N N 6.130 167.196 6.503 3.313 -1.269 1.334 CBM O6E 39 O6E OAK O6 O 0 1 N N N 6.835 166.837 5.555 3.659 -0.231 1.870 OAK O6E 40 O6E CBI C31 C 0 1 N N N 5.012 167.969 6.423 4.182 -2.405 1.007 CBI O6E 41 O6E CAB C32 C 0 1 N N N 4.408 168.558 5.353 5.629 -2.507 1.265 CAB O6E 42 O6E CAG C33 C 0 1 N N N 4.910 168.473 3.899 6.252 -1.553 1.949 CAG O6E 43 O6E H1 H1 H 0 1 N N N -0.973 160.888 17.592 6.143 4.164 0.350 H1 O6E 44 O6E H2 H2 H 0 1 N N N -1.102 162.595 18.137 6.286 3.540 -1.311 H2 O6E 45 O6E H3 H3 H 0 1 N N N -1.921 162.070 16.627 6.002 5.275 -1.033 H3 O6E 46 O6E H4 H4 H 0 1 N N N 0.306 161.621 15.577 3.780 4.709 -0.021 H4 O6E 47 O6E H5 H5 H 0 1 N N N 1.124 162.146 17.087 3.905 4.205 -1.723 H5 O6E 48 O6E H6 H6 H 0 1 N N N -0.120 164.452 16.726 4.382 2.374 0.683 H6 O6E 49 O6E H7 H7 H 0 1 N N N -1.034 162.835 14.431 5.055 2.142 -2.148 H7 O6E 50 O6E H8 H8 H 0 1 N N N -2.558 164.448 15.577 4.975 -0.004 0.030 H8 O6E 51 O6E H9 H9 H 0 1 N N N -1.494 165.813 15.096 5.984 -0.009 -1.436 H9 O6E 52 O6E H10 H10 H 0 1 N N N -2.384 164.883 13.843 6.294 1.178 -0.147 H10 O6E 53 O6E H11 H11 H 0 1 N N N 2.568 163.883 17.228 1.831 3.808 0.993 H11 O6E 54 O6E H13 H13 H 0 1 N N N 4.015 165.494 14.027 0.394 0.496 -0.246 H13 O6E 55 O6E H14 H14 H 0 1 N N N 4.973 162.556 18.076 -1.029 5.298 0.431 H14 O6E 56 O6E H15 H15 H 0 1 N N N 5.570 164.045 18.884 -1.725 4.779 1.985 H15 O6E 57 O6E H16 H16 H 0 1 N N N 3.817 163.846 18.550 0.042 4.852 1.781 H16 O6E 58 O6E H17 H17 H 0 1 N N N 8.121 165.586 16.602 -3.976 1.878 1.313 H17 O6E 59 O6E H18 H18 H 0 1 N N N 7.378 164.751 18.009 -3.442 3.509 1.786 H18 O6E 60 O6E H19 H19 H 0 1 N N N 7.550 162.551 16.793 -3.538 4.228 -0.586 H19 O6E 61 O6E H20 H20 H 0 1 N N N 8.292 163.385 15.386 -4.072 2.597 -1.059 H20 O6E 62 O6E H21 H21 H 0 1 N N N 10.709 162.173 18.017 -7.196 4.476 -0.665 H21 O6E 63 O6E H22 H22 H 0 1 N N N 7.823 165.965 14.648 -3.423 0.144 -0.126 H22 O6E 64 O6E H25 H25 H 0 1 N N N 9.863 167.595 11.992 -4.245 -1.639 -1.421 H25 O6E 65 O6E H26 H26 H 0 1 N N N 9.353 167.341 13.695 -4.041 -3.397 -1.610 H26 O6E 66 O6E H27 H27 H 0 1 N N N 9.308 165.021 11.676 -4.338 -3.694 0.833 H27 O6E 67 O6E H28 H28 H 0 1 N N N 9.365 164.936 13.469 -4.542 -1.936 1.022 H28 O6E 68 O6E H29 H29 H 0 1 N N N 12.765 165.440 13.454 -7.972 -3.205 0.744 H29 O6E 69 O6E H30 H30 H 0 1 N N N 9.352 167.917 10.285 -1.588 -4.976 -2.084 H30 O6E 70 O6E H31 H31 H 0 1 N N N 8.303 167.244 8.991 -1.027 -5.481 -0.472 H31 O6E 71 O6E H32 H32 H 0 1 N N N 7.968 168.877 9.660 -2.750 -5.131 -0.745 H32 O6E 72 O6E H33 H33 H 0 1 N N N 4.144 167.417 10.212 1.057 -4.524 -0.486 H33 O6E 73 O6E H35 H35 H 0 1 N N N 3.170 168.831 9.184 4.126 -4.615 -1.149 H35 O6E 74 O6E H36 H36 H 0 1 N N N 3.451 169.946 7.804 4.672 -5.058 0.486 H36 O6E 75 O6E H37 H37 H 0 1 N N N 2.434 168.481 7.584 3.005 -5.418 -0.024 H37 O6E 76 O6E H38 H38 H 0 1 N N N 3.509 169.128 5.538 6.184 -3.358 0.898 H38 O6E 77 O6E H40 H40 H 0 1 N N N 4.367 168.973 3.110 7.325 -1.582 2.062 H40 O6E 78 O6E H41 H41 H 0 1 N N N 5.805 167.914 3.668 5.684 -0.747 2.390 H41 O6E 79 O6E H43 H43 H 0 1 N N N 2.401 164.698 13.547 1.351 0.996 -1.454 H43 O6E 80 O6E H12 H12 H 0 1 N N N 7.092 166.230 8.116 1.287 -1.008 1.024 H12 O6E 81 # # 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 O6E CAG CAB DOUB N N 1 O6E CAB CBI SING N N 2 O6E OAK CBM DOUB N N 3 O6E CBI CBM SING N N 4 O6E CBI CBC DOUB N N 5 O6E CBM NAJ SING N N 6 O6E CBC CAS SING N N 7 O6E CBC CAW SING N N 8 O6E NAJ CAW SING N N 9 O6E CAW CAP DOUB N Z 10 O6E CAP CBL SING N N 11 O6E CAR CBH SING N N 12 O6E CBL CBH SING N N 13 O6E CBL NAE DOUB N N 14 O6E CBH CBB DOUB N N 15 O6E OBF CAL DOUB N N 16 O6E NAE CAV SING N N 17 O6E CBB CAA SING N N 18 O6E CBB CAV SING N N 19 O6E OBQ CAX DOUB N N 20 O6E CAL CAF SING N N 21 O6E CAL OAZ SING N N 22 O6E CAF CAA SING N N 23 O6E CAV CAO DOUB N Z 24 O6E CAX NBP SING N N 25 O6E CAX CBD SING N N 26 O6E NBP CBN SING N N 27 O6E CAO CBO SING N N 28 O6E CBD CAT SING N N 29 O6E CBD CBJ SING N N 30 O6E NAN CBO SING Y N 31 O6E NAN CAY SING Y N 32 O6E CBO CBK DOUB Y N 33 O6E CBN CBJ SING N N 34 O6E CBN CAQ DOUB N Z 35 O6E CAY CAQ SING N N 36 O6E CAY CBE DOUB Y N 37 O6E CBJ CAC SING N N 38 O6E CBK CBE SING Y N 39 O6E CBK CAD SING N N 40 O6E CAC CAH SING N N 41 O6E CAI CAD SING N N 42 O6E CAI CAM SING N N 43 O6E CBE CAU SING N N 44 O6E CAM OBA DOUB N N 45 O6E CAM OBG SING N N 46 O6E CAH H1 SING N N 47 O6E CAH H2 SING N N 48 O6E CAH H3 SING N N 49 O6E CAC H4 SING N N 50 O6E CAC H5 SING N N 51 O6E CBJ H6 SING N N 52 O6E CBD H7 SING N N 53 O6E CAT H8 SING N N 54 O6E CAT H9 SING N N 55 O6E CAT H10 SING N N 56 O6E CAQ H11 SING N N 57 O6E NAN H13 SING N N 58 O6E CAU H14 SING N N 59 O6E CAU H15 SING N N 60 O6E CAU H16 SING N N 61 O6E CAD H17 SING N N 62 O6E CAD H18 SING N N 63 O6E CAI H19 SING N N 64 O6E CAI H20 SING N N 65 O6E OBG H21 SING N N 66 O6E CAO H22 SING N N 67 O6E CAA H25 SING N N 68 O6E CAA H26 SING N N 69 O6E CAF H27 SING N N 70 O6E CAF H28 SING N N 71 O6E OAZ H29 SING N N 72 O6E CAR H30 SING N N 73 O6E CAR H31 SING N N 74 O6E CAR H32 SING N N 75 O6E CAP H33 SING N N 76 O6E CAS H35 SING N N 77 O6E CAS H36 SING N N 78 O6E CAS H37 SING N N 79 O6E CAB H38 SING N N 80 O6E CAG H40 SING N N 81 O6E CAG H41 SING N N 82 O6E NBP H43 SING N N 83 O6E NAJ H12 SING N N 84 # # 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 O6E InChI InChI 1.03 "InChI=1S/C33H38N4O6/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/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1" O6E InChIKey InChI 1.03 SRFSSETUPHUBBC-GMXXPEQVSA-N O6E SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C" O6E SMILES CACTVS 3.385 "CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C" O6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C" O6E SMILES "OpenEye OEToolkits" 2.0.7 "CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C" # _pdbx_chem_comp_identifier.comp_id O6E _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 "3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-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 O6E "Create component" 2020-02-13 PDBE O6E "Other modification" 2020-02-14 PDBE O6E "Initial release" 2020-05-06 RCSB ##