data_7W0 # _chem_comp.id 7W0 _chem_comp.name "2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-31 _chem_comp.pdbx_modified_date 2018-01-19 _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 442.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7W0 _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 5WZV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7W0 OAO O1 O 0 1 N N N 19.243 16.226 12.326 -7.220 -2.042 0.380 OAO 7W0 1 7W0 CAN C1 C 0 1 N N N 18.496 15.341 11.818 -6.115 -1.303 0.194 CAN 7W0 2 7W0 OAP O2 O 0 1 N N N 18.845 14.169 11.465 -6.204 -0.185 -0.254 OAP 7W0 3 7W0 CAM C2 C 0 1 N N N 17.000 15.709 11.609 -4.762 -1.868 0.546 CAM 7W0 4 7W0 OAK O3 O 0 1 N N N 16.577 16.731 12.539 -3.752 -0.898 0.260 OAK 7W0 5 7W0 CAA C3 C 0 1 Y N N 16.268 18.009 12.129 -2.467 -1.251 0.522 CAA 7W0 6 7W0 CAB C4 C 0 1 Y N N 17.037 18.630 11.124 -2.179 -2.504 1.036 CAB 7W0 7 7W0 CAC C5 C 0 1 Y N N 16.716 19.915 10.728 -0.868 -2.864 1.302 CAC 7W0 8 7W0 CAD C6 C 0 1 Y N N 15.651 20.538 11.373 0.166 -1.984 1.060 CAD 7W0 9 7W0 CAE C7 C 0 1 Y N N 14.933 19.925 12.341 -0.100 -0.720 0.544 CAE 7W0 10 7W0 CAF C8 C 0 1 Y N N 15.223 18.657 12.736 -1.427 -0.355 0.269 CAF 7W0 11 7W0 CAI C9 C 0 1 Y N N 14.326 18.362 13.725 -1.365 1.019 -0.265 CAI 7W0 12 7W0 CAL C10 C 0 1 N N N 14.217 17.208 14.434 -2.492 1.845 -0.696 CAL 7W0 13 7W0 OAS O4 O 0 1 N N N 13.164 16.569 14.525 -2.812 1.873 -1.869 OAS 7W0 14 7W0 CAQ C11 C 0 1 N N N 15.465 16.688 15.177 -3.249 2.653 0.302 CAQ 7W0 15 7W0 OAT O5 O 0 1 N N N 16.540 17.286 15.166 -2.875 2.698 1.456 OAT 7W0 16 7W0 NAR N1 N 0 1 N N N 15.309 15.519 15.759 -4.349 3.334 -0.076 NAR 7W0 17 7W0 CAH C12 C 0 1 Y N N 13.524 19.409 13.887 -0.028 1.368 -0.275 CAH 7W0 18 7W0 CAJ C13 C 0 1 N N N 12.362 19.488 14.897 0.522 2.691 -0.742 CAJ 7W0 19 7W0 NAG N2 N 0 1 Y N N 13.876 20.389 13.035 0.707 0.349 0.207 NAG 7W0 20 7W0 CAU C14 C 0 1 N N N 13.272 21.780 12.867 2.166 0.365 0.341 CAU 7W0 21 7W0 CAV C15 C 0 1 Y N N 12.419 21.869 11.703 2.790 -0.254 -0.883 CAV 7W0 22 7W0 CAW C16 C 0 1 Y N N 11.605 20.767 11.368 1.999 -0.614 -1.956 CAW 7W0 23 7W0 CAX C17 C 0 1 Y N N 10.757 20.780 10.262 2.570 -1.181 -3.080 CAX 7W0 24 7W0 CAY C18 C 0 1 Y N N 10.676 21.901 9.460 3.936 -1.391 -3.137 CAY 7W0 25 7W0 CAZ C19 C 0 1 Y N N 11.449 23.010 9.756 4.737 -1.035 -2.071 CAZ 7W0 26 7W0 CBA C20 C 0 1 Y N N 12.311 23.027 10.862 4.167 -0.458 -0.937 CBA 7W0 27 7W0 CBB C21 C 0 1 Y N N 13.012 24.239 10.973 5.022 -0.072 0.212 CBB 7W0 28 7W0 CBC C22 C 0 1 Y N N 14.316 24.347 10.469 5.008 1.238 0.686 CBC 7W0 29 7W0 CBD C23 C 0 1 Y N N 15.010 25.559 10.545 5.806 1.592 1.755 CBD 7W0 30 7W0 CBE C24 C 0 1 Y N N 14.399 26.683 11.106 6.618 0.647 2.357 CBE 7W0 31 7W0 CBF C25 C 0 1 Y N N 13.091 26.586 11.596 6.636 -0.655 1.891 CBF 7W0 32 7W0 CBG C26 C 0 1 Y N N 12.394 25.371 11.518 5.838 -1.020 0.826 CBG 7W0 33 7W0 H1 H1 H 0 1 N N N 20.126 15.886 12.410 -8.064 -1.637 0.140 H1 7W0 34 7W0 H2 H2 H 0 1 N N N 16.862 16.079 10.582 -4.737 -2.118 1.606 H2 7W0 35 7W0 H3 H3 H 0 1 N N N 16.385 14.810 11.760 -4.580 -2.767 -0.043 H3 7W0 36 7W0 H4 H4 H 0 1 N N N 17.866 18.109 10.669 -2.979 -3.203 1.230 H4 7W0 37 7W0 H5 H5 H 0 1 N N N 17.270 20.416 9.948 -0.653 -3.843 1.703 H5 7W0 38 7W0 H6 H6 H 0 1 N N N 15.389 21.547 11.090 1.184 -2.276 1.272 H6 7W0 39 7W0 H7 H7 H 0 1 N N N 16.083 15.081 16.217 -4.648 3.298 -0.998 H7 7W0 40 7W0 H8 H8 H 0 1 N N N 14.417 15.068 15.744 -4.842 3.860 0.573 H8 7W0 41 7W0 H9 H9 H 0 1 N N N 11.439 19.121 14.424 0.648 3.355 0.113 H9 7W0 42 7W0 H10 H10 H 0 1 N N N 12.596 18.868 15.775 1.486 2.534 -1.225 H10 7W0 43 7W0 H11 H11 H 0 1 N N N 12.221 20.532 15.213 -0.171 3.142 -1.453 H11 7W0 44 7W0 H12 H12 H 0 1 N N N 14.088 22.510 12.765 2.510 1.394 0.444 H12 7W0 45 7W0 H13 H13 H 0 1 N N N 12.677 22.018 13.761 2.455 -0.205 1.224 H13 7W0 46 7W0 H14 H14 H 0 1 N N N 11.640 19.884 11.989 0.932 -0.452 -1.917 H14 7W0 47 7W0 H15 H15 H 0 1 N N N 10.161 19.910 10.031 1.947 -1.462 -3.917 H15 7W0 48 7W0 H16 H16 H 0 1 N N N 10.014 21.912 8.607 4.377 -1.838 -4.016 H16 7W0 49 7W0 H17 H17 H 0 1 N N N 11.387 23.882 9.121 5.803 -1.199 -2.116 H17 7W0 50 7W0 H18 H18 H 0 1 N N N 14.789 23.487 10.018 4.375 1.976 0.216 H18 7W0 51 7W0 H19 H19 H 0 1 N N N 16.020 25.626 10.169 5.796 2.607 2.123 H19 7W0 52 7W0 H20 H20 H 0 1 N N N 14.932 27.621 11.161 7.240 0.928 3.194 H20 7W0 53 7W0 H21 H21 H 0 1 N N N 12.616 27.451 12.036 7.272 -1.388 2.365 H21 7W0 54 7W0 H22 H22 H 0 1 N N N 11.378 25.309 11.879 5.850 -2.038 0.465 H22 7W0 55 # 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 7W0 CAY CAZ DOUB Y N 1 7W0 CAY CAX SING Y N 2 7W0 CAZ CBA SING Y N 3 7W0 CAX CAW DOUB Y N 4 7W0 CBC CBD DOUB Y N 5 7W0 CBC CBB SING Y N 6 7W0 CBD CBE SING Y N 7 7W0 CAC CAB DOUB Y N 8 7W0 CAC CAD SING Y N 9 7W0 CBA CBB SING N N 10 7W0 CBA CAV DOUB Y N 11 7W0 CBB CBG DOUB Y N 12 7W0 CBE CBF DOUB Y N 13 7W0 CAB CAA SING Y N 14 7W0 CAW CAV SING Y N 15 7W0 CAD CAE DOUB Y N 16 7W0 OAP CAN DOUB N N 17 7W0 CBG CBF SING Y N 18 7W0 CAM CAN SING N N 19 7W0 CAM OAK SING N N 20 7W0 CAV CAU SING N N 21 7W0 CAN OAO SING N N 22 7W0 CAA OAK SING N N 23 7W0 CAA CAF DOUB Y N 24 7W0 CAE CAF SING Y N 25 7W0 CAE NAG SING Y N 26 7W0 CAF CAI SING Y N 27 7W0 CAU NAG SING N N 28 7W0 NAG CAH SING Y N 29 7W0 CAI CAH DOUB Y N 30 7W0 CAI CAL SING N N 31 7W0 CAH CAJ SING N N 32 7W0 CAL OAS DOUB N N 33 7W0 CAL CAQ SING N N 34 7W0 OAT CAQ DOUB N N 35 7W0 CAQ NAR SING N N 36 7W0 OAO H1 SING N N 37 7W0 CAM H2 SING N N 38 7W0 CAM H3 SING N N 39 7W0 CAB H4 SING N N 40 7W0 CAC H5 SING N N 41 7W0 CAD H6 SING N N 42 7W0 NAR H7 SING N N 43 7W0 NAR H8 SING N N 44 7W0 CAJ H9 SING N N 45 7W0 CAJ H10 SING N N 46 7W0 CAJ H11 SING N N 47 7W0 CAU H12 SING N N 48 7W0 CAU H13 SING N N 49 7W0 CAW H14 SING N N 50 7W0 CAX H15 SING N N 51 7W0 CAY H16 SING N N 52 7W0 CAZ H17 SING N N 53 7W0 CBC H18 SING N N 54 7W0 CBD H19 SING N N 55 7W0 CBE H20 SING N N 56 7W0 CBF H21 SING N N 57 7W0 CBG H22 SING N N 58 # 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 7W0 InChI InChI 1.03 "InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)" 7W0 InChIKey InChI 1.03 KFJOAXDOAYZVOY-UHFFFAOYSA-N 7W0 SMILES_CANONICAL CACTVS 3.385 "Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O" 7W0 SMILES CACTVS 3.385 "Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O" 7W0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O)O)C(=O)C(=O)N" 7W0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O)O)C(=O)C(=O)N" # 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 7W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic 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 7W0 "Create component" 2017-01-31 PDBJ 7W0 "Initial release" 2018-01-24 RCSB #