data_7M4 # _chem_comp.id 7M4 _chem_comp.name "6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 Br O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-16 _chem_comp.pdbx_modified_date 2017-01-13 _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 611.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TMM _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 7M4 C01 C1 C 0 1 N N N -12.604 -4.348 49.442 -0.199 -1.455 -1.234 C01 7M4 1 7M4 C02 C2 C 0 1 N N S -12.509 -5.816 49.049 0.971 -0.955 -2.086 C02 7M4 2 7M4 C03 C3 C 0 1 N N S -11.672 -6.226 47.817 2.212 -1.002 -1.140 C03 7M4 3 7M4 C04 C4 C 0 1 N N N -10.246 -5.963 48.379 2.430 -2.529 -0.971 C04 7M4 4 7M4 C05 C5 C 0 1 N N N -11.483 -4.178 50.194 -0.009 -2.791 -1.086 C05 7M4 5 7M4 C06 C6 C 0 1 N N S -10.509 -5.331 49.805 1.280 -3.118 -1.846 C06 7M4 6 7M4 C07 C7 C 0 1 Y N N -13.789 -3.697 49.432 -1.302 -0.651 -0.683 C07 7M4 7 7M4 C08 C8 C 0 1 Y N N -11.248 -3.565 51.377 -0.866 -3.733 -0.346 C08 7M4 8 7M4 C09 C9 C 0 1 Y N N -14.953 -4.376 49.426 -1.024 0.478 0.096 C09 7M4 9 7M4 C10 C10 C 0 1 Y N N -16.143 -3.757 49.416 -2.048 1.224 0.607 C10 7M4 10 7M4 C11 C11 C 0 1 Y N N -16.241 -2.415 49.413 -3.373 0.860 0.351 C11 7M4 11 7M4 C12 C12 C 0 1 Y N N -15.083 -1.727 49.419 -3.652 -0.267 -0.426 C12 7M4 12 7M4 C13 C13 C 0 1 Y N N -13.892 -2.354 49.429 -2.629 -1.011 -0.943 C13 7M4 13 7M4 C14 C14 C 0 1 Y N N -12.178 -3.249 52.302 -0.378 -4.376 0.796 C14 7M4 14 7M4 C15 C15 C 0 1 Y N N -11.851 -2.648 53.459 -1.184 -5.255 1.485 C15 7M4 15 7M4 C16 C16 C 0 1 Y N N -10.577 -2.339 53.752 -2.479 -5.504 1.047 C16 7M4 16 7M4 C17 C17 C 0 1 Y N N -9.643 -2.654 52.842 -2.967 -4.868 -0.086 C17 7M4 17 7M4 C18 C18 C 0 1 Y N N -9.973 -3.253 51.690 -2.171 -3.982 -0.779 C18 7M4 18 7M4 O01 O1 O 0 1 N N N -10.228 -1.732 54.916 -3.269 -6.373 1.730 O01 7M4 19 7M4 C19 C19 C 0 1 N N N -17.468 -1.857 49.402 -4.479 1.667 0.904 C19 7M4 20 7M4 C25 C20 C 0 1 Y N N -14.030 -6.777 45.226 4.148 0.278 0.980 C25 7M4 21 7M4 C26 C21 C 0 1 Y N N -13.400 -7.048 44.065 5.053 -0.162 0.025 C26 7M4 22 7M4 C27 C22 C 0 1 Y N N -13.857 -7.958 43.193 6.141 0.622 -0.307 C27 7M4 23 7M4 C28 C23 C 0 1 Y N N -14.992 -8.621 43.458 6.329 1.845 0.312 C28 7M4 24 7M4 C29 C24 C 0 1 Y N N -15.651 -8.373 44.599 5.428 2.285 1.265 C29 7M4 25 7M4 C30 C25 C 0 1 Y N N -15.168 -7.463 45.457 4.338 1.505 1.600 C30 7M4 26 7M4 BR1 BR1 BR 0 0 N N N -15.655 -9.899 42.232 7.819 2.916 -0.144 BR1 7M4 27 7M4 O05 O2 O 0 1 N N N -11.599 -6.236 50.031 1.215 -2.131 -2.929 O05 7M4 28 7M4 S01 S1 S 0 1 N N N -11.935 -5.461 46.130 1.841 -0.219 0.454 S01 7M4 29 7M4 O06 O3 O 0 1 N N N -11.601 -4.079 46.455 1.811 1.195 0.320 O06 7M4 30 7M4 O07 O4 O 0 1 N N N -10.989 -6.292 45.397 0.797 -0.915 1.120 O07 7M4 31 7M4 O04 O5 O 0 1 N N N -13.561 -5.845 46.122 3.074 -0.489 1.305 O04 7M4 32 7M4 H2 H2 H 0 1 N N N -13.483 -6.325 49.079 0.803 -0.016 -2.613 H2 7M4 33 7M4 H3 H3 H 0 1 N N N -11.788 -7.309 47.662 3.077 -0.534 -1.610 H3 7M4 34 7M4 H4 H4 H 0 1 N N N -9.680 -6.902 48.466 3.405 -2.828 -1.356 H4 7M4 35 7M4 H5 H5 H 0 1 N N N -9.695 -5.261 47.736 2.317 -2.825 0.072 H5 7M4 36 7M4 H7 H7 H 0 1 N N N -9.653 -5.433 50.489 1.407 -4.156 -2.154 H7 7M4 37 7M4 H8 H8 H 0 1 N N N -14.927 -5.456 49.429 -0.000 0.759 0.294 H8 7M4 38 7M4 H9 H9 H 0 1 N N N -17.045 -4.351 49.410 -1.834 2.095 1.208 H9 7M4 39 7M4 H10 H10 H 0 1 N N N -15.111 -0.647 49.416 -4.676 -0.547 -0.623 H10 7M4 40 7M4 H11 H11 H 0 1 N N N -12.989 -1.761 49.435 -2.844 -1.882 -1.544 H11 7M4 41 7M4 H12 H12 H 0 1 N N N -13.214 -3.485 52.107 0.628 -4.183 1.137 H12 7M4 42 7M4 H13 H13 H 0 1 N N N -12.629 -2.408 54.168 -0.808 -5.753 2.367 H13 7M4 43 7M4 H14 H14 H 0 1 N N N -8.608 -2.421 53.041 -3.975 -5.064 -0.423 H14 7M4 44 7M4 H15 H15 H 0 1 N N N -9.190 -3.495 50.986 -2.554 -3.484 -1.658 H15 7M4 45 7M4 H16 H16 H 0 1 N N N -11.005 -1.582 55.441 -3.795 -5.961 2.429 H16 7M4 46 7M4 H17 H17 H 0 1 N N N -18.307 -1.602 50.032 -4.264 2.538 1.505 H17 7M4 47 7M4 H20 H20 H 0 1 N N N -12.493 -6.512 43.829 4.908 -1.117 -0.458 H20 7M4 48 7M4 H21 H21 H 0 1 N N N -13.313 -8.156 42.281 6.846 0.280 -1.050 H21 7M4 49 7M4 H22 H22 H 0 1 N N N -16.565 -8.903 44.825 5.576 3.240 1.748 H22 7M4 50 7M4 H23 H23 H 0 1 N N N -15.712 -7.272 46.370 3.632 1.851 2.340 H23 7M4 51 7M4 C1 C26 C 0 1 N N N ? ? ? -5.737 1.322 0.662 C1 7M4 52 7M4 C2 C27 C 0 1 N N N ? ? ? -6.866 2.146 1.226 C2 7M4 53 7M4 C3 C28 C 0 1 N N N ? ? ? -7.793 2.586 0.091 C3 7M4 54 7M4 C4 C29 C 0 1 N N N ? ? ? -8.939 3.422 0.664 C4 7M4 55 7M4 C5 C30 C 0 1 N N N ? ? ? -9.852 3.855 -0.454 C5 7M4 56 7M4 O1 O6 O 0 1 N N N ? ? ? -9.611 3.529 -1.592 O1 7M4 57 7M4 O2 O7 O 0 1 N N N ? ? ? -10.934 4.604 -0.186 O2 7M4 58 7M4 H18 H18 H 0 1 N N N ? ? ? -5.952 0.451 0.061 H18 7M4 59 7M4 H19 H19 H 0 1 N N N ? ? ? -7.429 1.548 1.943 H19 7M4 60 7M4 H24 H24 H 0 1 N N N ? ? ? -6.460 3.026 1.725 H24 7M4 61 7M4 H25 H25 H 0 1 N N N ? ? ? -7.231 3.183 -0.627 H25 7M4 62 7M4 H26 H26 H 0 1 N N N ? ? ? -8.199 1.706 -0.408 H26 7M4 63 7M4 H27 H27 H 0 1 N N N ? ? ? -9.502 2.824 1.381 H27 7M4 64 7M4 H28 H28 H 0 1 N N N ? ? ? -8.533 4.302 1.163 H28 7M4 65 7M4 H29 H29 H 0 1 N N N ? ? ? -11.489 4.857 -0.936 H29 7M4 66 # 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 7M4 BR1 C28 SING N N 1 7M4 C27 C28 DOUB Y N 2 7M4 C27 C26 SING Y N 3 7M4 C28 C29 SING Y N 4 7M4 C26 C25 DOUB Y N 5 7M4 C29 C30 DOUB Y N 6 7M4 C25 C30 SING Y N 7 7M4 C25 O04 SING N N 8 7M4 O07 S01 DOUB N N 9 7M4 O04 S01 SING N N 10 7M4 S01 O06 DOUB N N 11 7M4 S01 C03 SING N N 12 7M4 C03 C04 SING N N 13 7M4 C03 C02 SING N N 14 7M4 C04 C06 SING N N 15 7M4 C02 C01 SING N N 16 7M4 C02 O05 SING N N 17 7M4 C19 C11 SING N N 18 7M4 C11 C10 DOUB Y N 19 7M4 C11 C12 SING Y N 20 7M4 C10 C09 SING Y N 21 7M4 C12 C13 DOUB Y N 22 7M4 C09 C07 DOUB Y N 23 7M4 C13 C07 SING Y N 24 7M4 C07 C01 SING N N 25 7M4 C01 C05 DOUB N N 26 7M4 C06 O05 SING N N 27 7M4 C06 C05 SING N N 28 7M4 C05 C08 SING N N 29 7M4 C08 C18 DOUB Y N 30 7M4 C08 C14 SING Y N 31 7M4 C18 C17 SING Y N 32 7M4 C14 C15 DOUB Y N 33 7M4 C17 C16 DOUB Y N 34 7M4 C15 C16 SING Y N 35 7M4 C16 O01 SING N N 36 7M4 C02 H2 SING N N 37 7M4 C03 H3 SING N N 38 7M4 C04 H4 SING N N 39 7M4 C04 H5 SING N N 40 7M4 C06 H7 SING N N 41 7M4 C09 H8 SING N N 42 7M4 C10 H9 SING N N 43 7M4 C12 H10 SING N N 44 7M4 C13 H11 SING N N 45 7M4 C14 H12 SING N N 46 7M4 C15 H13 SING N N 47 7M4 C17 H14 SING N N 48 7M4 C18 H15 SING N N 49 7M4 O01 H16 SING N N 50 7M4 C19 H17 SING N N 51 7M4 C26 H20 SING N N 52 7M4 C27 H21 SING N N 53 7M4 C29 H22 SING N N 54 7M4 C30 H23 SING N N 55 7M4 C19 C1 DOUB N N 56 7M4 C1 C2 SING N N 57 7M4 C2 C3 SING N N 58 7M4 C3 C4 SING N N 59 7M4 C4 C5 SING N N 60 7M4 C5 O1 DOUB N N 61 7M4 C5 O2 SING N N 62 7M4 C1 H18 SING N N 63 7M4 C2 H19 SING N N 64 7M4 C2 H24 SING N N 65 7M4 C3 H25 SING N N 66 7M4 C3 H26 SING N N 67 7M4 C4 H27 SING N N 68 7M4 C4 H28 SING N N 69 7M4 O2 H29 SING N N 70 # 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 7M4 SMILES ACDLabs 12.01 "C2(=C(c1ccc(cc1)O)C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)[C@H]=CCCCC(=O)O" 7M4 InChI InChI 1.03 "InChI=1S/C30H27BrO7S/c31-22-12-16-24(17-13-22)38-39(35,36)26-18-25-28(20-10-14-23(32)15-11-20)29(30(26)37-25)21-8-6-19(7-9-21)4-2-1-3-5-27(33)34/h2,4,6-17,25-26,30,32H,1,3,5,18H2,(H,33,34)/t25-,26-,30+/m0/s1" 7M4 InChIKey InChI 1.03 ONWQWJZTSQBLEH-BRWNIOCJSA-N 7M4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7M4 SMILES CACTVS 3.385 "OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7M4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C=CCCCC(=O)O)C2=C([C@@H]3C[C@@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O" 7M4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C=CCCCC(=O)O)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)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 7M4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid" 7M4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[(1~{S},4~{S},6~{S})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic 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 7M4 "Create component" 2016-11-16 RCSB 7M4 "Initial release" 2017-01-18 RCSB #