data_7W9 # _chem_comp.id 7W9 _chem_comp.name "2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 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 416.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7W9 _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 5WZS _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 7W9 OAM O1 O 0 1 N N N -19.609 -15.971 11.238 5.806 0.337 -0.854 OAM 7W9 1 7W9 CAL C1 C 0 1 N N N -18.746 -16.104 12.136 5.716 1.490 -0.503 CAL 7W9 2 7W9 OAN O2 O 0 1 N N N -18.996 -16.280 13.346 6.787 2.297 -0.569 OAN 7W9 3 7W9 CAK C2 C 0 1 N N N -17.255 -15.995 11.737 4.401 2.023 0.003 CAK 7W9 4 7W9 OAJ O3 O 0 1 N N N -16.443 -16.859 12.573 3.421 0.983 -0.027 OAJ 7W9 5 7W9 CAA C3 C 0 1 Y N N -16.091 -18.142 12.218 2.171 1.300 0.400 CAA 7W9 6 7W9 CAB C4 C 0 1 Y N N -16.798 -18.845 11.226 1.888 2.584 0.834 CAB 7W9 7 7W9 CAC C5 C 0 1 Y N N -16.408 -20.130 10.908 0.613 2.907 1.269 CAC 7W9 8 7W9 CAD C6 C 0 1 Y N N -15.334 -20.677 11.599 -0.389 1.960 1.277 CAD 7W9 9 7W9 CAE C7 C 0 1 Y N N -14.676 -19.985 12.547 -0.126 0.664 0.845 CAE 7W9 10 7W9 CAF C8 C 0 1 Y N N -15.034 -18.715 12.874 1.163 0.336 0.399 CAF 7W9 11 7W9 CAI C9 C 0 1 Y N N -14.181 -18.324 13.859 1.106 -1.087 0.012 CAI 7W9 12 7W9 CAO C10 C 0 1 N N N -14.162 -17.128 14.510 2.203 -1.899 -0.513 CAO 7W9 13 7W9 OAQ O4 O 0 1 N N N -13.174 -16.395 14.573 2.342 -2.029 -1.713 OAQ 7W9 14 7W9 CAP C11 C 0 1 N N N -15.436 -16.665 15.231 3.150 -2.568 0.425 CAP 7W9 15 7W9 OAS O5 O 0 1 N N N -16.465 -17.333 15.244 2.957 -2.516 1.622 OAS 7W9 16 7W9 NAR N1 N 0 1 N N N -15.362 -15.468 15.771 4.221 -3.229 -0.057 NAR 7W9 17 7W9 CAH C12 C 0 1 Y N N -13.338 -19.333 14.090 -0.193 -1.498 0.246 CAH 7W9 18 7W9 CBE C13 C 0 1 N N N -12.197 -19.317 15.125 -0.724 -2.886 -0.003 CBE 7W9 19 7W9 NAG N2 N 0 1 Y N N -13.624 -20.368 13.283 -0.908 -0.470 0.741 NAG 7W9 20 7W9 CAT C14 C 0 1 N N N -12.964 -21.743 13.159 -2.325 -0.541 1.105 CAT 7W9 21 7W9 CAU C15 C 0 1 Y N N -12.138 -21.811 11.961 -3.166 -0.085 -0.060 CAU 7W9 22 7W9 CAZ C16 C 0 1 Y N N -12.096 -22.880 10.995 -4.557 0.052 0.085 CAZ 7W9 23 7W9 CBD C17 C 0 1 Y N N -12.896 -24.040 11.054 -5.195 -0.228 1.305 CBD 7W9 24 7W9 CBC C18 C 0 1 Y N N -12.826 -25.046 10.075 -6.544 -0.083 1.408 CBC 7W9 25 7W9 CBB C19 C 0 1 Y N N -11.950 -24.936 8.994 -7.306 0.339 0.320 CBB 7W9 26 7W9 CBA C20 C 0 1 Y N N -11.143 -23.808 8.897 -6.722 0.619 -0.877 CBA 7W9 27 7W9 CAY C21 C 0 1 Y N N -11.217 -22.803 9.876 -5.331 0.482 -1.022 CAY 7W9 28 7W9 CAX C22 C 0 1 Y N N -10.389 -21.711 9.706 -4.693 0.762 -2.242 CAX 7W9 29 7W9 CAW C23 C 0 1 Y N N -10.416 -20.685 10.634 -3.343 0.618 -2.345 CAW 7W9 30 7W9 CAV C24 C 0 1 Y N N -11.264 -20.734 11.737 -2.581 0.201 -1.255 CAV 7W9 31 7W9 H1 H1 H 0 1 N N N -19.937 -16.297 13.476 7.607 1.910 -0.904 H1 7W9 32 7W9 H2 H2 H 0 1 N N N -17.139 -16.295 10.685 4.522 2.378 1.027 H2 7W9 33 7W9 H3 H3 H 0 1 N N N -16.922 -14.954 11.861 4.075 2.848 -0.631 H3 7W9 34 7W9 H4 H4 H 0 1 N N N -17.634 -18.386 10.720 2.663 3.336 0.834 H4 7W9 35 7W9 H5 H5 H 0 1 N N N -16.923 -20.694 10.144 0.401 3.911 1.606 H5 7W9 36 7W9 H6 H6 H 0 1 N N N -15.019 -21.684 11.369 -1.379 2.224 1.619 H6 7W9 37 7W9 H7 H7 H 0 1 N N N -16.165 -15.069 16.214 4.376 -3.270 -1.014 H7 7W9 38 7W9 H8 H8 H 0 1 N N N -14.503 -14.957 15.738 4.838 -3.664 0.553 H8 7W9 39 7W9 H9 H9 H 0 1 N N N -11.279 -18.935 14.654 -0.677 -3.464 0.920 H9 7W9 40 7W9 H10 H10 H 0 1 N N N -12.475 -18.666 15.967 -1.759 -2.824 -0.340 H10 7W9 41 7W9 H11 H11 H 0 1 N N N -12.022 -20.339 15.493 -0.121 -3.374 -0.769 H11 7W9 42 7W9 H12 H12 H 0 1 N N N -13.746 -22.515 13.103 -2.584 -1.569 1.360 H12 7W9 43 7W9 H13 H13 H 0 1 N N N -12.334 -21.922 14.043 -2.512 0.104 1.963 H13 7W9 44 7W9 H14 H14 H 0 1 N N N -13.584 -24.159 11.878 -4.618 -0.557 2.157 H14 7W9 45 7W9 H15 H15 H 0 1 N N N -13.459 -25.917 10.160 -7.032 -0.299 2.347 H15 7W9 46 7W9 H16 H16 H 0 1 N N N -11.900 -25.713 8.246 -8.375 0.445 0.428 H16 7W9 47 7W9 H17 H17 H 0 1 N N N -10.458 -23.704 8.068 -7.325 0.945 -1.712 H17 7W9 48 7W9 H18 H18 H 0 1 N N N -9.726 -21.658 8.855 -5.271 1.090 -3.094 H18 7W9 49 7W9 H19 H19 H 0 1 N N N -9.768 -19.831 10.500 -2.855 0.834 -3.284 H19 7W9 50 7W9 H20 H20 H 0 1 N N N -11.250 -19.917 12.444 -1.512 0.095 -1.363 H20 7W9 51 # 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 7W9 CBA CBB DOUB Y N 1 7W9 CBA CAY SING Y N 2 7W9 CBB CBC SING Y N 3 7W9 CAX CAY DOUB Y N 4 7W9 CAX CAW SING Y N 5 7W9 CAY CAZ SING Y N 6 7W9 CBC CBD DOUB Y N 7 7W9 CAW CAV DOUB Y N 8 7W9 CAC CAB DOUB Y N 9 7W9 CAC CAD SING Y N 10 7W9 CAZ CBD SING Y N 11 7W9 CAZ CAU DOUB Y N 12 7W9 CAB CAA SING Y N 13 7W9 OAM CAL DOUB N N 14 7W9 CAD CAE DOUB Y N 15 7W9 CAV CAU SING Y N 16 7W9 CAK CAL SING N N 17 7W9 CAK OAJ SING N N 18 7W9 CAU CAT SING N N 19 7W9 CAL OAN SING N N 20 7W9 CAA OAJ SING N N 21 7W9 CAA CAF DOUB Y N 22 7W9 CAE CAF SING Y N 23 7W9 CAE NAG SING Y N 24 7W9 CAF CAI SING Y N 25 7W9 CAT NAG SING N N 26 7W9 NAG CAH SING Y N 27 7W9 CAI CAH DOUB Y N 28 7W9 CAI CAO SING N N 29 7W9 CAH CBE SING N N 30 7W9 CAO OAQ DOUB N N 31 7W9 CAO CAP SING N N 32 7W9 CAP OAS DOUB N N 33 7W9 CAP NAR SING N N 34 7W9 OAN H1 SING N N 35 7W9 CAK H2 SING N N 36 7W9 CAK H3 SING N N 37 7W9 CAB H4 SING N N 38 7W9 CAC H5 SING N N 39 7W9 CAD H6 SING N N 40 7W9 NAR H7 SING N N 41 7W9 NAR H8 SING N N 42 7W9 CBE H9 SING N N 43 7W9 CBE H10 SING N N 44 7W9 CBE H11 SING N N 45 7W9 CAT H12 SING N N 46 7W9 CAT H13 SING N N 47 7W9 CBD H14 SING N N 48 7W9 CBC H15 SING N N 49 7W9 CBB H16 SING N N 50 7W9 CBA H17 SING N N 51 7W9 CAX H18 SING N N 52 7W9 CAW H19 SING N N 53 7W9 CAV H20 SING N N 54 # 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 7W9 InChI InChI 1.03 "InChI=1S/C24H20N2O5/c1-14-21(23(29)24(25)30)22-18(10-5-11-19(22)31-13-20(27)28)26(14)12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H2,25,30)(H,27,28)" 7W9 InChIKey InChI 1.03 OCZWKLXXLNWSDH-UHFFFAOYSA-N 7W9 SMILES_CANONICAL CACTVS 3.385 "Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O" 7W9 SMILES CACTVS 3.385 "Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O" 7W9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O)C(=O)C(=O)N" 7W9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(n1Cc3cccc4c3cccc4)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 7W9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-1-(naphthalen-1-ylmethyl)-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 7W9 "Create component" 2017-01-31 PDBJ 7W9 "Initial release" 2018-01-24 RCSB #