data_8YZ # _chem_comp.id 8YZ _chem_comp.name "(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H34 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-28 _chem_comp.pdbx_modified_date 2017-12-01 _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 594.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YZ _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 5NIU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8YZ N1 N1 N 0 1 N N N -2.897 17.760 190.133 4.781 5.960 -2.875 N1 8YZ 1 8YZ C15 C1 C 0 1 N N N -1.750 17.497 190.196 4.498 5.319 -1.982 C15 8YZ 2 8YZ C14 C2 C 0 1 Y N N -0.498 17.239 190.443 4.142 4.510 -0.855 C14 8YZ 3 8YZ C13 C3 C 0 1 Y N N 0.199 17.968 191.406 4.488 4.914 0.436 C13 8YZ 4 8YZ C12 C4 C 0 1 Y N N 1.526 17.631 191.695 4.141 4.130 1.517 C12 8YZ 5 8YZ C11 C5 C 0 1 Y N N 2.169 16.625 191.026 3.453 2.946 1.324 C11 8YZ 6 8YZ C16 C6 C 0 1 Y N N 0.147 16.173 189.794 3.441 3.316 -1.042 C16 8YZ 7 8YZ C10 C7 C 0 1 Y N N 1.499 15.901 190.075 3.107 2.539 0.047 C10 8YZ 8 8YZ C9 C8 C 0 1 N N N 2.286 14.805 189.441 2.352 1.250 -0.153 C9 8YZ 9 8YZ O3 O1 O 0 1 N N N 1.594 13.612 189.726 3.279 0.178 -0.333 O3 8YZ 10 8YZ C8 C9 C 0 1 Y N N 1.928 12.447 189.113 2.758 -1.062 -0.527 C8 8YZ 11 8YZ C4 C10 C 0 1 Y N N 0.982 11.314 189.294 3.601 -2.149 -0.708 C4 8YZ 12 8YZ C3 C11 C 0 1 N N N -0.196 11.527 190.169 5.095 -1.954 -0.690 C3 8YZ 13 8YZ N N2 N 0 1 N N N 0.378 11.341 191.522 5.562 -1.871 0.701 N 8YZ 14 8YZ C1 C12 C 0 1 N N R -0.730 11.217 192.520 7.017 -1.681 0.757 C1 8YZ 15 8YZ C2 C13 C 0 1 N N N -1.701 10.044 192.263 7.337 -0.213 0.631 C2 8YZ 16 8YZ O2 O2 O 0 1 N N N -1.421 9.004 191.637 6.444 0.591 0.506 O2 8YZ 17 8YZ O1 O3 O 0 1 N N N -2.927 10.157 192.756 8.614 0.200 0.656 O1 8YZ 18 8YZ C C14 C 0 1 N N N -0.019 11.129 193.870 7.548 -2.205 2.093 C 8YZ 19 8YZ O O4 O 0 1 N N N 0.539 12.399 194.237 7.022 -1.413 3.159 O 8YZ 20 8YZ C17 C15 C 0 1 Y N N 3.080 12.288 188.293 1.384 -1.243 -0.538 C17 8YZ 21 8YZ C18 C16 C 0 1 Y N N 3.302 11.027 187.678 0.855 -2.511 -0.730 C18 8YZ 22 8YZ C6 C17 C 0 1 Y N N 2.329 9.881 187.923 1.702 -3.594 -0.911 C6 8YZ 23 8YZ C7 C18 C 0 1 N N N 2.527 8.502 187.297 1.129 -4.972 -1.120 C7 8YZ 24 8YZ C5 C19 C 0 1 Y N N 1.215 10.077 188.738 3.072 -3.410 -0.905 C5 8YZ 25 8YZ O4 O5 O 0 1 N N N 4.375 10.862 186.889 -0.492 -2.692 -0.736 O4 8YZ 26 8YZ C19 C20 C 0 1 N N N 5.484 11.691 187.409 -1.303 -1.532 -0.544 C19 8YZ 27 8YZ C20 C21 C 0 1 Y N N 6.623 11.147 186.722 -2.758 -1.924 -0.581 C20 8YZ 28 8YZ C34 C22 C 0 1 Y N N 6.436 10.358 185.648 -3.111 -3.248 -0.774 C34 8YZ 29 8YZ C33 C23 C 0 1 Y N N 7.476 9.804 185.006 -4.444 -3.616 -0.804 C33 8YZ 30 8YZ C32 C24 C 0 1 Y N N 8.757 10.093 185.426 -5.429 -2.664 -0.641 C32 8YZ 31 8YZ C23 C25 C 0 1 Y N N 9.024 10.896 186.485 -5.080 -1.329 -0.446 C23 8YZ 32 8YZ C21 C26 C 0 1 Y N N 7.943 11.477 187.169 -3.735 -0.964 -0.417 C21 8YZ 33 8YZ C22 C27 C 0 1 N N N 8.193 12.361 188.313 -3.349 0.477 -0.201 C22 8YZ 34 8YZ C24 C28 C 0 1 Y N N 10.473 11.147 186.855 -6.135 -0.301 -0.270 C24 8YZ 35 8YZ C31 C29 C 0 1 Y N N 11.051 10.707 188.057 -6.176 0.807 -1.114 C31 8YZ 36 8YZ C30 C30 C 0 1 Y N N 12.445 10.942 188.289 -7.158 1.763 -0.948 C30 8YZ 37 8YZ C27 C31 C 0 1 Y N N 13.179 11.626 187.327 -8.105 1.625 0.056 C27 8YZ 38 8YZ O5 O6 O 0 1 N N N 14.532 11.892 187.424 -9.063 2.582 0.204 O5 8YZ 39 8YZ C28 C32 C 0 1 N N N 15.414 12.192 186.308 -10.214 2.226 0.977 C28 8YZ 40 8YZ C29 C33 C 0 1 N N N 14.734 13.171 185.425 -9.737 1.532 2.260 C29 8YZ 41 8YZ O6 O7 O 0 1 N N N 13.380 12.695 185.139 -8.994 0.366 1.888 O6 8YZ 42 8YZ C26 C34 C 0 1 Y N N 12.571 12.053 186.069 -8.070 0.519 0.900 C26 8YZ 43 8YZ C25 C35 C 0 1 Y N N 11.201 11.848 185.871 -7.089 -0.445 0.734 C25 8YZ 44 8YZ H1 H1 H 0 1 N N N -0.281 18.785 191.924 5.025 5.838 0.588 H1 8YZ 45 8YZ H2 H2 H 0 1 N N N 2.054 18.177 192.463 4.407 4.442 2.516 H2 8YZ 46 8YZ H3 H3 H 0 1 N N N 3.202 16.402 191.247 3.184 2.336 2.174 H3 8YZ 47 8YZ H4 H4 H 0 1 N N N -0.392 15.565 189.083 3.171 2.998 -2.038 H4 8YZ 48 8YZ H5 H5 H 0 1 N N N 3.300 14.769 189.865 1.733 1.052 0.723 H5 8YZ 49 8YZ H6 H6 H 0 1 N N N 2.349 14.960 188.354 1.717 1.334 -1.035 H6 8YZ 50 8YZ H7 H7 H 0 1 N N N -0.606 12.540 190.046 5.578 -2.797 -1.185 H7 8YZ 51 8YZ H8 H8 H 0 1 N N N -0.983 10.786 189.965 5.348 -1.032 -1.214 H8 8YZ 52 8YZ H9 H9 H 0 1 N N N 0.935 10.510 191.537 5.081 -1.138 1.200 H9 8YZ 53 8YZ H11 H11 H 0 1 N N N -1.316 12.148 192.505 7.487 -2.227 -0.060 H11 8YZ 54 8YZ H12 H12 H 0 1 N N N -3.428 9.379 192.541 8.769 1.150 0.572 H12 8YZ 55 8YZ H13 H13 H 0 1 N N N -0.742 10.817 194.638 7.240 -3.242 2.225 H13 8YZ 56 8YZ H14 H14 H 0 1 N N N 0.789 10.386 193.804 8.637 -2.145 2.100 H14 8YZ 57 8YZ H15 H15 H 0 1 N N N 0.975 12.323 195.077 7.317 -1.689 4.037 H15 8YZ 58 8YZ H16 H16 H 0 1 N N N 3.769 13.106 188.142 0.726 -0.399 -0.396 H16 8YZ 59 8YZ H17 H17 H 0 1 N N N 3.128 7.875 187.972 0.978 -5.145 -2.186 H17 8YZ 60 8YZ H18 H18 H 0 1 N N N 1.547 8.030 187.134 1.820 -5.717 -0.726 H18 8YZ 61 8YZ H19 H19 H 0 1 N N N 3.048 8.608 186.334 0.174 -5.051 -0.601 H19 8YZ 62 8YZ H20 H20 H 0 1 N N N 0.536 9.260 188.933 3.730 -4.255 -1.046 H20 8YZ 63 8YZ H21 H21 H 0 1 N N N 5.586 11.581 188.499 -1.073 -1.083 0.422 H21 8YZ 64 8YZ H22 H22 H 0 1 N N N 5.338 12.752 187.160 -1.101 -0.811 -1.337 H22 8YZ 65 8YZ H23 H23 H 0 1 N N N 5.433 10.168 185.297 -2.343 -3.996 -0.902 H23 8YZ 66 8YZ H24 H24 H 0 1 N N N 7.312 9.140 184.170 -4.714 -4.651 -0.956 H24 8YZ 67 8YZ H25 H25 H 0 1 N N N 9.586 9.660 184.886 -6.470 -2.953 -0.665 H25 8YZ 68 8YZ H26 H26 H 0 1 N N N 8.279 13.400 187.962 -3.329 0.995 -1.159 H26 8YZ 69 8YZ H27 H27 H 0 1 N N N 7.359 12.282 189.026 -4.077 0.954 0.455 H27 8YZ 70 8YZ H28 H28 H 0 1 N N N 9.129 12.063 188.809 -2.362 0.523 0.258 H28 8YZ 71 8YZ H29 H29 H 0 1 N N N 10.452 10.198 188.797 -5.441 0.918 -1.896 H29 8YZ 72 8YZ H30 H30 H 0 1 N N N 12.917 10.594 189.196 -7.189 2.621 -1.603 H30 8YZ 73 8YZ H31 H31 H 0 1 N N N 15.629 11.271 185.746 -10.777 3.124 1.232 H31 8YZ 74 8YZ H32 H32 H 0 1 N N N 16.355 12.621 186.683 -10.846 1.547 0.404 H32 8YZ 75 8YZ H33 H33 H 0 1 N N N 15.296 13.272 184.485 -9.099 2.209 2.828 H33 8YZ 76 8YZ H34 H34 H 0 1 N N N 14.683 14.148 185.928 -10.597 1.243 2.864 H34 8YZ 77 8YZ H35 H35 H 0 1 N N N 10.711 12.219 184.983 -7.062 -1.305 1.387 H35 8YZ 78 # 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 8YZ C33 C32 DOUB Y N 1 8YZ C33 C34 SING Y N 2 8YZ O6 C29 SING N N 3 8YZ O6 C26 SING N N 4 8YZ C29 C28 SING N N 5 8YZ C32 C23 SING Y N 6 8YZ C34 C20 DOUB Y N 7 8YZ C25 C26 DOUB Y N 8 8YZ C25 C24 SING Y N 9 8YZ C26 C27 SING Y N 10 8YZ C28 O5 SING N N 11 8YZ C23 C24 SING N N 12 8YZ C23 C21 DOUB Y N 13 8YZ C20 C21 SING Y N 14 8YZ C20 C19 SING N N 15 8YZ C24 C31 DOUB Y N 16 8YZ O4 C19 SING N N 17 8YZ O4 C18 SING N N 18 8YZ C21 C22 SING N N 19 8YZ C7 C6 SING N N 20 8YZ C27 O5 SING N N 21 8YZ C27 C30 DOUB Y N 22 8YZ C18 C6 DOUB Y N 23 8YZ C18 C17 SING Y N 24 8YZ C6 C5 SING Y N 25 8YZ C31 C30 SING Y N 26 8YZ C17 C8 DOUB Y N 27 8YZ C5 C4 DOUB Y N 28 8YZ C8 C4 SING Y N 29 8YZ C8 O3 SING N N 30 8YZ C4 C3 SING N N 31 8YZ C9 O3 SING N N 32 8YZ C9 C10 SING N N 33 8YZ C16 C10 DOUB Y N 34 8YZ C16 C14 SING Y N 35 8YZ C10 C11 SING Y N 36 8YZ N1 C15 TRIP N N 37 8YZ C3 N SING N N 38 8YZ C15 C14 SING N N 39 8YZ C14 C13 DOUB Y N 40 8YZ C11 C12 DOUB Y N 41 8YZ C13 C12 SING Y N 42 8YZ N C1 SING N N 43 8YZ O2 C2 DOUB N N 44 8YZ C2 C1 SING N N 45 8YZ C2 O1 SING N N 46 8YZ C1 C SING N N 47 8YZ C O SING N N 48 8YZ C13 H1 SING N N 49 8YZ C12 H2 SING N N 50 8YZ C11 H3 SING N N 51 8YZ C16 H4 SING N N 52 8YZ C9 H5 SING N N 53 8YZ C9 H6 SING N N 54 8YZ C3 H7 SING N N 55 8YZ C3 H8 SING N N 56 8YZ N H9 SING N N 57 8YZ C1 H11 SING N N 58 8YZ O1 H12 SING N N 59 8YZ C H13 SING N N 60 8YZ C H14 SING N N 61 8YZ O H15 SING N N 62 8YZ C17 H16 SING N N 63 8YZ C7 H17 SING N N 64 8YZ C7 H18 SING N N 65 8YZ C7 H19 SING N N 66 8YZ C5 H20 SING N N 67 8YZ C19 H21 SING N N 68 8YZ C19 H22 SING N N 69 8YZ C34 H23 SING N N 70 8YZ C33 H24 SING N N 71 8YZ C32 H25 SING N N 72 8YZ C22 H26 SING N N 73 8YZ C22 H27 SING N N 74 8YZ C22 H28 SING N N 75 8YZ C31 H29 SING N N 76 8YZ C30 H30 SING N N 77 8YZ C28 H31 SING N N 78 8YZ C28 H32 SING N N 79 8YZ C29 H33 SING N N 80 8YZ C29 H34 SING N N 81 8YZ C25 H35 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 8YZ InChI InChI 1.03 "InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1" 8YZ InChIKey InChI 1.03 UWNXGZKSIKQKAH-SSEXGKCCSA-N 8YZ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4" 8YZ SMILES CACTVS 3.385 "Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4" 8YZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CN[C@H](CO)C(=O)O" 8YZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CNC(CO)C(=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 8YZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-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 8YZ "Create component" 2017-03-28 EBI 8YZ "Initial release" 2017-12-06 RCSB #