data_7W3 # _chem_comp.id 7W3 _chem_comp.name "2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 F3 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 434.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7W3 _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 5WZU _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 7W3 OAO O1 O 0 1 N N N 18.833 14.110 11.616 5.969 0.199 -0.608 OAO 7W3 1 7W3 CAN C1 C 0 1 N N N 18.473 15.271 11.969 5.893 1.355 -0.268 CAN 7W3 2 7W3 OAP O2 O 0 1 N N N 19.178 16.071 12.646 6.994 2.124 -0.253 OAP 7W3 3 7W3 CAM C2 C 0 1 N N N 17.055 15.716 11.536 4.563 1.938 0.135 CAM 7W3 4 7W3 OAL O3 O 0 1 N N N 16.578 16.673 12.538 3.552 0.932 0.031 OAL 7W3 5 7W3 CAF C3 C 0 1 Y N N 16.132 17.948 12.244 2.285 1.295 0.360 CAF 7W3 6 7W3 CAA C4 C 0 1 Y N N 16.833 18.695 11.279 2.015 2.590 0.768 CAA 7W3 7 7W3 CAB C5 C 0 1 Y N N 16.410 19.975 10.976 0.722 2.960 1.103 CAB 7W3 8 7W3 CAC C6 C 0 1 Y N N 15.316 20.476 11.676 -0.310 2.049 1.036 CAC 7W3 9 7W3 CAD C7 C 0 1 Y N N 14.655 19.751 12.608 -0.061 0.742 0.628 CAD 7W3 10 7W3 CAE C8 C 0 1 Y N N 15.039 18.475 12.918 1.246 0.367 0.283 CAE 7W3 11 7W3 CAI C9 C 0 1 Y N N 14.170 18.073 13.905 1.169 -1.055 -0.104 CAI 7W3 12 7W3 CAK C10 C 0 1 N N N 14.133 16.889 14.572 2.273 -1.908 -0.541 CAK 7W3 13 7W3 OAS O4 O 0 1 N N N 13.122 16.192 14.680 2.500 -2.049 -1.727 OAS 7W3 14 7W3 CAQ C11 C 0 1 N N N 15.424 16.410 15.256 3.122 -2.604 0.468 CAQ 7W3 15 7W3 OAT O5 O 0 1 N N N 16.448 17.080 15.243 2.840 -2.540 1.647 OAT 7W3 16 7W3 NAR N1 N 0 1 N N N 15.377 15.213 15.801 4.202 -3.306 0.072 NAR 7W3 17 7W3 CAH C12 C 0 1 Y N N 13.308 19.059 14.130 -0.158 -1.418 0.031 CAH 7W3 18 7W3 CAJ C13 C 0 1 N N N 12.168 18.984 15.156 -0.717 -2.788 -0.256 CAJ 7W3 19 7W3 NAG N2 N 0 1 Y N N 13.586 20.105 13.339 -0.872 -0.364 0.467 NAG 7W3 20 7W3 CAU C14 C 0 1 N N N 12.890 21.488 13.209 -2.314 -0.383 0.721 CAU 7W3 21 7W3 CAV C15 C 0 1 Y N N 12.098 21.602 12.003 -3.047 0.097 -0.506 CAV 7W3 22 7W3 CBA C16 C 0 1 Y N N 11.341 20.467 11.656 -2.349 0.356 -1.671 CBA 7W3 23 7W3 CAZ C17 C 0 1 Y N N 10.541 20.427 10.521 -3.020 0.797 -2.795 CAZ 7W3 24 7W3 CAY C18 C 0 1 Y N N 10.453 21.526 9.687 -4.390 0.978 -2.756 CAY 7W3 25 7W3 CAX C19 C 0 1 Y N N 11.174 22.665 9.986 -5.088 0.718 -1.592 CAX 7W3 26 7W3 CAW C20 C 0 1 Y N N 12.007 22.746 11.126 -4.417 0.272 -0.468 CAW 7W3 27 7W3 CBB C21 C 0 1 N N N 12.700 23.984 11.311 -5.178 -0.012 0.801 CBB 7W3 28 7W3 FBD F1 F 0 1 N N N 12.597 24.888 10.189 -4.764 0.875 1.801 FBD 7W3 29 7W3 FBE F2 F 0 1 N N N 14.016 23.781 11.465 -6.548 0.153 0.570 FBE 7W3 30 7W3 FBC F3 F 0 1 N N N 12.140 24.623 12.438 -4.929 -1.326 1.211 FBC 7W3 31 7W3 H1 H1 H 0 1 N N N 20.014 15.666 12.846 7.824 1.707 -0.523 H1 7W3 32 7W3 H2 H2 H 0 1 N N N 17.096 16.195 10.547 4.618 2.293 1.164 H2 7W3 33 7W3 H3 H3 H 0 1 N N N 16.383 14.846 11.495 4.316 2.770 -0.524 H3 7W3 34 7W3 H4 H4 H 0 1 N N N 17.693 18.272 10.780 2.814 3.314 0.826 H4 7W3 35 7W3 H5 H5 H 0 1 N N N 16.910 20.566 10.223 0.522 3.973 1.421 H5 7W3 36 7W3 H6 H6 H 0 1 N N N 14.982 21.482 11.467 -1.313 2.349 1.300 H6 7W3 37 7W3 H7 H7 H 0 1 N N N 16.196 14.823 16.223 4.428 -3.357 -0.871 H7 7W3 38 7W3 H8 H8 H 0 1 N N N 14.523 14.693 15.793 4.754 -3.759 0.728 H8 7W3 39 7W3 H9 H9 H 0 1 N N N 11.265 18.582 14.673 -0.762 -3.363 0.669 H9 7W3 40 7W3 H10 H10 H 0 1 N N N 12.464 18.325 15.985 -1.720 -2.691 -0.672 H10 7W3 41 7W3 H11 H11 H 0 1 N N N 11.958 19.991 15.545 -0.075 -3.301 -0.972 H11 7W3 42 7W3 H12 H12 H 0 1 N N N 13.662 22.271 13.199 -2.628 -1.400 0.957 H12 7W3 43 7W3 H13 H13 H 0 1 N N N 12.231 21.634 14.078 -2.544 0.272 1.561 H13 7W3 44 7W3 H14 H14 H 0 1 N N N 11.384 19.597 12.294 -1.278 0.215 -1.701 H14 7W3 45 7W3 H15 H15 H 0 1 N N N 9.984 19.531 10.289 -2.475 1.000 -3.705 H15 7W3 46 7W3 H16 H16 H 0 1 N N N 9.825 21.494 8.809 -4.914 1.327 -3.633 H16 7W3 47 7W3 H17 H17 H 0 1 N N N 11.100 23.520 9.330 -6.159 0.860 -1.561 H17 7W3 48 # 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 7W3 CAY CAX DOUB Y N 1 7W3 CAY CAZ SING Y N 2 7W3 CAX CAW SING Y N 3 7W3 FBD CBB SING N N 4 7W3 CAZ CBA DOUB Y N 5 7W3 CAB CAA DOUB Y N 6 7W3 CAB CAC SING Y N 7 7W3 CAW CBB SING N N 8 7W3 CAW CAV DOUB Y N 9 7W3 CAA CAF SING Y N 10 7W3 CBB FBE SING N N 11 7W3 CBB FBC SING N N 12 7W3 CAM CAN SING N N 13 7W3 CAM OAL SING N N 14 7W3 OAO CAN DOUB N N 15 7W3 CBA CAV SING Y N 16 7W3 CAC CAD DOUB Y N 17 7W3 CAN OAP SING N N 18 7W3 CAV CAU SING N N 19 7W3 CAF OAL SING N N 20 7W3 CAF CAE DOUB Y N 21 7W3 CAD CAE SING Y N 22 7W3 CAD NAG SING Y N 23 7W3 CAE CAI SING Y N 24 7W3 CAU NAG SING N N 25 7W3 NAG CAH SING Y N 26 7W3 CAI CAH DOUB Y N 27 7W3 CAI CAK SING N N 28 7W3 CAH CAJ SING N N 29 7W3 CAK OAS DOUB N N 30 7W3 CAK CAQ SING N N 31 7W3 OAT CAQ DOUB N N 32 7W3 CAQ NAR SING N N 33 7W3 OAP H1 SING N N 34 7W3 CAM H2 SING N N 35 7W3 CAM H3 SING N N 36 7W3 CAA H4 SING N N 37 7W3 CAB H5 SING N N 38 7W3 CAC H6 SING N N 39 7W3 NAR H7 SING N N 40 7W3 NAR H8 SING N N 41 7W3 CAJ H9 SING N N 42 7W3 CAJ H10 SING N N 43 7W3 CAJ H11 SING N N 44 7W3 CAU H12 SING N N 45 7W3 CAU H13 SING N N 46 7W3 CBA H14 SING N N 47 7W3 CAZ H15 SING N N 48 7W3 CAY H16 SING N N 49 7W3 CAX H17 SING N N 50 # 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 7W3 InChI InChI 1.03 "InChI=1S/C21H17F3N2O5/c1-11-17(19(29)20(25)30)18-14(7-4-8-15(18)31-10-16(27)28)26(11)9-12-5-2-3-6-13(12)21(22,23)24/h2-8H,9-10H2,1H3,(H2,25,30)(H,27,28)" 7W3 InChIKey InChI 1.03 AKFUWCKNXCSWDQ-UHFFFAOYSA-N 7W3 SMILES_CANONICAL CACTVS 3.385 "Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O" 7W3 SMILES CACTVS 3.385 "Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O" 7W3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)cccc2OCC(=O)O)C(=O)C(=O)N" 7W3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)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 7W3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]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 7W3 "Create component" 2017-01-31 PDBJ 7W3 "Initial release" 2018-01-24 RCSB #