data_7W6 # _chem_comp.id 7W6 _chem_comp.name "2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Br 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 445.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7W6 _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 5WZT _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 7W6 OAM O1 O 0 1 N N N -19.278 -14.023 -12.382 -5.864 0.870 -0.888 OAM 7W6 1 7W6 CAL C1 C 0 1 N N N -18.556 -14.709 -11.622 -5.580 2.013 -0.616 CAL 7W6 2 7W6 OAN O2 O 0 1 N N N -18.943 -15.724 -10.990 -6.460 2.998 -0.854 OAN 7W6 3 7W6 CAK C2 C 0 1 N N N -17.061 -14.318 -11.475 -4.240 2.330 -0.005 CAK 7W6 4 7W6 OAJ O3 O 0 1 N N N -16.603 -13.481 -12.579 -3.490 1.124 0.154 OAJ 7W6 5 7W6 CAA C3 C 0 1 Y N N -16.141 -12.199 -12.340 -2.250 1.235 0.696 CAA 7W6 6 7W6 CAB C4 C 0 1 Y N N -16.822 -11.374 -11.430 -1.761 2.475 1.068 CAB 7W6 7 7W6 CAC C5 C 0 1 Y N N -16.357 -10.096 -11.209 -0.495 2.588 1.620 CAC 7W6 8 7W6 CAD C6 C 0 1 Y N N -15.236 -9.682 -11.917 0.294 1.473 1.807 CAD 7W6 9 7W6 CAE C7 C 0 1 Y N N -14.608 -10.489 -12.784 -0.178 0.216 1.440 CAE 7W6 10 7W6 CAF C8 C 0 1 Y N N -15.037 -11.750 -13.013 -1.462 0.099 0.887 CAF 7W6 11 7W6 CAI C9 C 0 1 Y N N -14.188 -12.262 -13.948 -1.653 -1.339 0.613 CAI 7W6 12 7W6 CAO C10 C 0 1 N N N -14.222 -13.492 -14.511 -2.836 -1.972 0.032 CAO 7W6 13 7W6 OAQ O4 O 0 1 N N N -13.279 -14.285 -14.507 -3.693 -2.440 0.756 OAQ 7W6 14 7W6 CAP C11 C 0 1 N N N -15.503 -13.882 -15.235 -2.991 -2.044 -1.450 CAP 7W6 15 7W6 OAS O5 O 0 1 N N N -16.454 -13.117 -15.317 -2.093 -1.664 -2.173 OAS 7W6 16 7W6 NAR N1 N 0 1 N N N -15.541 -15.112 -15.684 -4.128 -2.532 -1.985 NAR 7W6 17 7W6 CAH C12 C 0 1 Y N N -13.285 -11.341 -14.246 -0.489 -1.965 1.017 CAH 7W6 18 7W6 CAT C13 C 0 1 N N N -12.139 -11.540 -15.246 -0.223 -3.446 0.928 CAT 7W6 19 7W6 NAG N2 N 0 1 Y N N -13.531 -10.235 -13.537 0.369 -1.050 1.504 NAG 7W6 20 7W6 CAU C14 C 0 1 N N N -12.759 -8.907 -13.508 1.704 -1.355 2.024 CAU 7W6 21 7W6 CAV C15 C 0 1 Y N N -12.014 -8.776 -12.300 2.709 -1.280 0.904 CAV 7W6 22 7W6 CBA C16 C 0 1 Y N N -11.835 -7.516 -11.694 3.343 -0.085 0.623 CBA 7W6 23 7W6 CAZ C17 C 0 1 Y N N -11.102 -7.388 -10.501 4.266 -0.016 -0.406 CAZ 7W6 24 7W6 BRB BR1 BR 0 0 N N N -10.842 -5.698 -9.650 5.135 1.619 -0.789 BRBB 7W6 25 7W6 CAY C18 C 0 1 Y N N -10.546 -8.510 -9.898 4.552 -1.144 -1.153 CAY 7W6 26 7W6 CAX C19 C 0 1 Y N N -10.719 -9.757 -10.479 3.917 -2.339 -0.872 CAX 7W6 27 7W6 CAW C20 C 0 1 Y N N -11.439 -9.897 -11.668 3.000 -2.409 0.160 CAW 7W6 28 7W6 H1 H1 H 0 1 N N N -19.860 -15.885 -11.179 -7.308 2.745 -1.243 H1 7W6 29 7W6 H2 H2 H 0 1 N N N -16.455 -15.236 -11.450 -3.695 3.013 -0.657 H2 7W6 30 7W6 H3 H3 H 0 1 N N N -16.929 -13.766 -10.533 -4.386 2.798 0.969 H3 7W6 31 7W6 H4 H4 H 0 1 N N N -17.697 -11.736 -10.911 -2.367 3.358 0.927 H4 7W6 32 7W6 H5 H5 H 0 1 N N N -16.848 -9.437 -10.508 -0.122 3.560 1.907 H5 7W6 33 7W6 H6 H6 H 0 1 N N N -14.859 -8.681 -11.765 1.279 1.574 2.239 H6 7W6 34 7W6 H7 H7 H 0 1 N N N -16.373 -15.461 -16.116 -4.845 -2.836 -1.407 H7 7W6 35 7W6 H8 H8 H 0 1 N N N -14.738 -15.702 -15.595 -4.228 -2.579 -2.949 H8 7W6 36 7W6 H9 H9 H 0 1 N N N -12.471 -11.236 -16.250 0.316 -3.664 0.006 H9 7W6 37 7W6 H10 H10 H 0 1 N N N -11.278 -10.926 -14.943 0.377 -3.759 1.782 H10 7W6 38 7W6 H11 H11 H 0 1 N N N -11.846 -12.600 -15.262 -1.170 -3.986 0.932 H11 7W6 39 7W6 H12 H12 H 0 1 N N N -12.067 -8.874 -14.363 1.967 -0.632 2.797 H12 7W6 40 7W6 H13 H13 H 0 1 N N N -13.473 -8.074 -13.582 1.708 -2.359 2.450 H13 7W6 41 7W6 H14 H14 H 0 1 N N N -12.266 -6.638 -12.152 3.119 0.796 1.207 H14 7W6 42 7W6 H15 H15 H 0 1 N N N -9.982 -8.411 -8.982 5.272 -1.091 -1.957 H15 7W6 43 7W6 H16 H16 H 0 1 N N N -10.292 -10.630 -10.007 4.141 -3.220 -1.456 H16 7W6 44 7W6 H17 H17 H 0 1 N N N -11.556 -10.876 -12.108 2.507 -3.344 0.382 H17 7W6 45 # 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 7W6 NAR CAP SING N N 1 7W6 OAS CAP DOUB N N 2 7W6 CAT CAH SING N N 3 7W6 CAP CAO SING N N 4 7W6 CAO OAQ DOUB N N 5 7W6 CAO CAI SING N N 6 7W6 CAH CAI DOUB Y N 7 7W6 CAH NAG SING Y N 8 7W6 CAI CAF SING Y N 9 7W6 NAG CAU SING N N 10 7W6 NAG CAE SING Y N 11 7W6 CAU CAV SING N N 12 7W6 CAF CAE DOUB Y N 13 7W6 CAF CAA SING Y N 14 7W6 CAE CAD SING Y N 15 7W6 OAJ CAA SING N N 16 7W6 OAJ CAK SING N N 17 7W6 OAM CAL DOUB N N 18 7W6 CAA CAB DOUB Y N 19 7W6 CAV CBA DOUB Y N 20 7W6 CAV CAW SING Y N 21 7W6 CAD CAC DOUB Y N 22 7W6 CBA CAZ SING Y N 23 7W6 CAW CAX DOUB Y N 24 7W6 CAL CAK SING N N 25 7W6 CAL OAN SING N N 26 7W6 CAB CAC SING Y N 27 7W6 CAZ CAY DOUB Y N 28 7W6 CAZ BRB SING N N 29 7W6 CAX CAY SING Y N 30 7W6 OAN H1 SING N N 31 7W6 CAK H2 SING N N 32 7W6 CAK H3 SING N N 33 7W6 CAB H4 SING N N 34 7W6 CAC H5 SING N N 35 7W6 CAD H6 SING N N 36 7W6 NAR H7 SING N N 37 7W6 NAR H8 SING N N 38 7W6 CAT H9 SING N N 39 7W6 CAT H10 SING N N 40 7W6 CAT H11 SING N N 41 7W6 CAU H12 SING N N 42 7W6 CAU H13 SING N N 43 7W6 CBA H14 SING N N 44 7W6 CAY H15 SING N N 45 7W6 CAX H16 SING N N 46 7W6 CAW H17 SING N N 47 # 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 7W6 InChI InChI 1.03 "InChI=1S/C20H17BrN2O5/c1-11-17(19(26)20(22)27)18-14(6-3-7-15(18)28-10-16(24)25)23(11)9-12-4-2-5-13(21)8-12/h2-8H,9-10H2,1H3,(H2,22,27)(H,24,25)" 7W6 InChIKey InChI 1.03 ZWWWBZCFNLMLRT-UHFFFAOYSA-N 7W6 SMILES_CANONICAL CACTVS 3.385 "Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O" 7W6 SMILES CACTVS 3.385 "Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O" 7W6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C(=O)C(=O)N" 7W6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3cccc(c3)Br)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 7W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-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 7W6 "Create component" 2017-01-31 PDBJ 7W6 "Initial release" 2018-01-24 RCSB #