data_ON7 # _chem_comp.id ON7 _chem_comp.name ;{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1 H-pyrrol-3-yl}acetic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ONO9780307 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 521.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ON7 _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 4Z34 _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 ON7 O5 O1 O 0 1 N N N -8.538 -28.661 53.158 -5.742 -0.132 1.314 O5 ON7 1 ON7 C28 C1 C 0 1 N N N -7.476 -29.205 52.843 -4.632 0.296 1.564 C28 ON7 2 ON7 O4 O2 O 0 1 N N N -7.451 -30.351 52.064 -4.337 0.715 2.811 O4 ON7 3 ON7 C29 C2 C 0 1 N N N -8.634 -30.958 51.620 -5.356 0.525 3.828 C29 ON7 4 ON7 C25 C3 C 0 1 Y N N -6.126 -28.784 53.145 -3.610 0.353 0.508 C25 ON7 5 ON7 C24 C4 C 0 1 Y N N -4.980 -29.564 53.542 -3.728 -0.154 -0.864 C24 ON7 6 ON7 C30 C5 C 0 1 N N N -4.871 -31.028 53.759 -4.924 -0.839 -1.474 C30 ON7 7 ON7 C31 C6 C 0 1 N N N -4.850 -31.453 55.282 -5.887 0.199 -1.991 C31 ON7 8 ON7 O7 O3 O 0 1 N N N -5.416 -32.537 55.557 -5.629 1.373 -1.875 O7 ON7 9 ON7 O6 O4 O 0 1 N N N -4.272 -30.707 56.118 -7.032 -0.183 -2.579 O6 ON7 10 ON7 C23 C7 C 0 1 Y N N -3.937 -28.664 53.693 -2.557 0.113 -1.469 C23 ON7 11 ON7 C26 C8 C 0 1 Y N N -5.744 -27.457 53.068 -2.348 0.898 0.603 C26 ON7 12 ON7 N1 N1 N 0 1 Y N N -4.414 -27.383 53.409 -1.731 0.742 -0.583 N1 ON7 13 ON7 C13 C9 C 0 1 N N N -3.670 -26.134 53.514 -0.370 1.191 -0.884 C13 ON7 14 ON7 C8 C10 C 0 1 N N S -3.003 -25.572 52.228 0.635 0.164 -0.357 C8 ON7 15 ON7 C6 C11 C 0 1 N N S -2.015 -26.601 51.510 0.443 -1.162 -1.095 C6 ON7 16 ON7 O2 O5 O 0 1 N N N -1.001 -27.045 52.382 -0.886 -1.641 -0.878 O2 ON7 17 ON7 C3 C12 C 0 1 Y N N -1.342 -25.966 50.303 1.432 -2.174 -0.576 C3 ON7 18 ON7 C2 C13 C 0 1 Y N N -1.807 -26.320 49.027 1.132 -2.916 0.551 C2 ON7 19 ON7 C5 C14 C 0 1 Y N N -0.293 -25.050 50.454 2.635 -2.362 -1.230 C5 ON7 20 ON7 C7 C15 C 0 1 Y N N 0.303 -24.477 49.308 3.547 -3.293 -0.753 C7 ON7 21 ON7 O3 O6 O 0 1 N N N 1.337 -23.560 49.438 4.729 -3.477 -1.397 O3 ON7 22 ON7 C11 C16 C 0 1 N N N 2.623 -24.082 49.797 4.968 -2.678 -2.557 C11 ON7 23 ON7 C9 C17 C 0 1 Y N N -0.143 -24.796 47.993 3.251 -4.035 0.380 C9 ON7 24 ON7 C10 C18 C 0 1 N N N 0.474 -24.174 46.791 4.240 -5.046 0.899 C10 ON7 25 ON7 C1 C19 C 0 1 Y N N -1.229 -25.736 47.883 2.039 -3.852 1.028 C1 ON7 26 ON7 O1 O7 O 0 1 N N N -1.659 -26.020 46.591 1.746 -4.577 2.139 O1 ON7 27 ON7 C4 C20 C 0 1 N N N -3.005 -25.853 46.248 0.479 -4.337 2.756 C4 ON7 28 ON7 C12 C21 C 0 1 N N N -4.033 -24.989 51.226 2.057 0.676 -0.589 C12 ON7 29 ON7 C14 C22 C 0 1 N N N -4.223 -23.445 51.197 2.315 1.890 0.307 C14 ON7 30 ON7 C16 C23 C 0 1 N N N -2.991 -22.647 50.662 3.805 2.290 0.273 C16 ON7 31 ON7 C18 C24 C 0 1 Y N N -3.234 -22.517 49.196 3.811 3.801 0.365 C18 ON7 32 ON7 C19 C25 C 0 1 Y N N -2.336 -22.167 48.187 4.834 4.676 0.691 C19 ON7 33 ON7 C20 C26 C 0 1 Y N N -2.766 -22.209 46.841 4.603 6.038 0.711 C20 ON7 34 ON7 C21 C27 C 0 1 Y N N -4.072 -22.598 46.529 3.348 6.530 0.405 C21 ON7 35 ON7 C22 C28 C 0 1 Y N N -4.993 -22.945 47.560 2.327 5.659 0.080 C22 ON7 36 ON7 C17 C29 C 0 1 Y N N -4.558 -22.882 48.893 2.556 4.293 0.059 C17 ON7 37 ON7 C15 C30 C 0 1 N N N -5.324 -23.128 50.154 1.616 3.145 -0.257 C15 ON7 38 ON7 H1 H1 H 0 1 N N N -8.388 -31.847 51.021 -5.026 0.981 4.762 H1 ON7 39 ON7 H2 H2 H 0 1 N N N -9.241 -31.256 52.488 -6.285 0.992 3.504 H2 ON7 40 ON7 H3 H3 H 0 1 N N N -9.202 -30.246 51.003 -5.520 -0.541 3.984 H3 ON7 41 ON7 H4 H4 H 0 1 N N N -5.731 -31.514 53.276 -4.598 -1.474 -2.298 H4 ON7 42 ON7 H5 H5 H 0 1 N N N -3.940 -31.379 53.289 -5.418 -1.449 -0.718 H5 ON7 43 ON7 H6 H6 H 0 1 N N N -4.333 -31.094 56.984 -7.618 0.519 -2.894 H6 ON7 44 ON7 H7 H7 H 0 1 N N N -2.926 -28.912 53.982 -2.310 -0.131 -2.491 H7 ON7 45 ON7 H8 H8 H 0 1 N N N -6.377 -26.627 52.790 -1.925 1.368 1.479 H8 ON7 46 ON7 H9 H9 H 0 1 N N N -2.872 -26.290 54.255 -0.251 1.294 -1.963 H9 ON7 47 ON7 H10 H10 H 0 1 N N N -4.368 -25.368 53.882 -0.190 2.153 -0.405 H10 ON7 48 ON7 H11 H11 H 0 1 N N N -2.375 -24.729 52.550 0.472 0.012 0.711 H11 ON7 49 ON7 H12 H12 H 0 1 N N N -2.617 -27.455 51.166 0.605 -1.011 -2.162 H12 ON7 50 ON7 H13 H13 H 0 1 N N N -1.395 -27.447 53.147 -1.100 -1.798 0.051 H13 ON7 51 ON7 H14 H14 H 0 1 N N N -2.606 -27.039 48.922 0.192 -2.767 1.061 H14 ON7 52 ON7 H15 H15 H 0 1 N N N 0.058 -24.783 51.440 2.865 -1.784 -2.112 H15 ON7 53 ON7 H16 H16 H 0 1 N N N 3.348 -23.257 49.867 5.945 -2.924 -2.973 H16 ON7 54 ON7 H17 H17 H 0 1 N N N 2.553 -24.592 50.769 4.196 -2.877 -3.301 H17 ON7 55 ON7 H18 H18 H 0 1 N N N 2.955 -24.798 49.031 4.945 -1.623 -2.283 H18 ON7 56 ON7 H19 H19 H 0 1 N N N -0.059 -23.244 46.545 4.910 -4.566 1.612 H19 ON7 57 ON7 H20 H20 H 0 1 N N N 1.531 -23.948 46.997 3.704 -5.857 1.394 H20 ON7 58 ON7 H21 H21 H 0 1 N N N 0.407 -24.871 45.942 4.819 -5.448 0.068 H21 ON7 59 ON7 H22 H22 H 0 1 N N N -3.151 -26.125 45.192 0.417 -3.293 3.063 H22 ON7 60 ON7 H23 H23 H 0 1 N N N -3.628 -26.500 46.883 -0.318 -4.555 2.045 H23 ON7 61 ON7 H24 H24 H 0 1 N N N -3.294 -24.802 46.399 0.373 -4.979 3.630 H24 ON7 62 ON7 H25 H25 H 0 1 N N N -5.010 -25.435 51.463 2.771 -0.112 -0.347 H25 ON7 63 ON7 H26 H26 H 0 1 N N N -3.722 -25.300 50.218 2.174 0.964 -1.633 H26 ON7 64 ON7 H27 H27 H 0 1 N N N -4.516 -23.075 52.191 1.990 1.691 1.328 H27 ON7 65 ON7 H28 H28 H 0 1 N N N -2.058 -23.198 50.854 4.333 1.857 1.122 H28 ON7 66 ON7 H29 H29 H 0 1 N N N -2.935 -21.656 51.136 4.263 1.965 -0.662 H29 ON7 67 ON7 H30 H30 H 0 1 N N N -1.327 -21.868 48.431 5.814 4.293 0.930 H30 ON7 68 ON7 H31 H31 H 0 1 N N N -2.082 -21.939 46.050 5.403 6.718 0.966 H31 ON7 69 ON7 H32 H32 H 0 1 N N N -4.386 -22.636 45.496 3.166 7.594 0.421 H32 ON7 70 ON7 H33 H33 H 0 1 N N N -6.001 -23.249 47.321 1.346 6.044 -0.159 H33 ON7 71 ON7 H34 H34 H 0 1 N N N -5.896 -22.235 50.446 1.482 3.052 -1.335 H34 ON7 72 ON7 H35 H35 H 0 1 N N N -6.010 -23.980 50.036 0.654 3.298 0.233 H35 ON7 73 # # 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 ON7 C4 O1 SING N N 1 ON7 C21 C20 DOUB Y N 2 ON7 C21 C22 SING Y N 3 ON7 O1 C1 SING N N 4 ON7 C10 C9 SING N N 5 ON7 C20 C19 SING Y N 6 ON7 C22 C17 DOUB Y N 7 ON7 C1 C9 DOUB Y N 8 ON7 C1 C2 SING Y N 9 ON7 C9 C7 SING Y N 10 ON7 C19 C18 DOUB Y N 11 ON7 C17 C18 SING Y N 12 ON7 C17 C15 SING N N 13 ON7 C2 C3 DOUB Y N 14 ON7 C18 C16 SING N N 15 ON7 C7 O3 SING N N 16 ON7 C7 C5 DOUB Y N 17 ON7 O3 C11 SING N N 18 ON7 C15 C14 SING N N 19 ON7 C3 C5 SING Y N 20 ON7 C3 C6 SING N N 21 ON7 C16 C14 SING N N 22 ON7 C14 C12 SING N N 23 ON7 C12 C8 SING N N 24 ON7 C6 C8 SING N N 25 ON7 C6 O2 SING N N 26 ON7 C29 O4 SING N N 27 ON7 O4 C28 SING N N 28 ON7 C8 C13 SING N N 29 ON7 C28 C25 SING N N 30 ON7 C28 O5 DOUB N N 31 ON7 C26 C25 DOUB Y N 32 ON7 C26 N1 SING Y N 33 ON7 C25 C24 SING Y N 34 ON7 N1 C13 SING N N 35 ON7 N1 C23 SING Y N 36 ON7 C24 C23 DOUB Y N 37 ON7 C24 C30 SING N N 38 ON7 C30 C31 SING N N 39 ON7 C31 O7 DOUB N N 40 ON7 C31 O6 SING N N 41 ON7 C29 H1 SING N N 42 ON7 C29 H2 SING N N 43 ON7 C29 H3 SING N N 44 ON7 C30 H4 SING N N 45 ON7 C30 H5 SING N N 46 ON7 O6 H6 SING N N 47 ON7 C23 H7 SING N N 48 ON7 C26 H8 SING N N 49 ON7 C13 H9 SING N N 50 ON7 C13 H10 SING N N 51 ON7 C8 H11 SING N N 52 ON7 C6 H12 SING N N 53 ON7 O2 H13 SING N N 54 ON7 C2 H14 SING N N 55 ON7 C5 H15 SING N N 56 ON7 C11 H16 SING N N 57 ON7 C11 H17 SING N N 58 ON7 C11 H18 SING N N 59 ON7 C10 H19 SING N N 60 ON7 C10 H20 SING N N 61 ON7 C10 H21 SING N N 62 ON7 C4 H22 SING N N 63 ON7 C4 H23 SING N N 64 ON7 C4 H24 SING N N 65 ON7 C12 H25 SING N N 66 ON7 C12 H26 SING N N 67 ON7 C14 H27 SING N N 68 ON7 C16 H28 SING N N 69 ON7 C16 H29 SING N N 70 ON7 C19 H30 SING N N 71 ON7 C20 H31 SING N N 72 ON7 C21 H32 SING N N 73 ON7 C22 H33 SING N N 74 ON7 C15 H34 SING N N 75 ON7 C15 H35 SING N N 76 # # 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 ON7 SMILES ACDLabs 12.01 "O=C(c1c(cn(c1)CC(C(O)c2cc(OC)c(C)c(c2)OC)CC4Cc3ccccc3C4)CC(=O)O)OC" ON7 InChI InChI 1.03 "InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1" ON7 InChIKey InChI 1.03 PMPFDANPLYTSTM-PWUYWRBVSA-N ON7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O" ON7 SMILES CACTVS 3.385 "COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O" ON7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC" ON7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)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 ON7 "SYSTEMATIC NAME" ACDLabs 12.01 "{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid" ON7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]ethanoic 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 ON7 "Create component" 2015-03-31 RCSB ON7 "Initial release" 2015-06-03 RCSB ON7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ON7 _pdbx_chem_comp_synonyms.name ONO9780307 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##