data_ETW # _chem_comp.id ETW _chem_comp.name "5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H21 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2019-10-16 _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 479.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETW _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 6GA0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 ETW C07 C1 C 0 1 N N N -0.341 59.719 175.014 -9.107 -1.496 -2.622 C07 ETW 1 ETW C08 C2 C 0 1 Y N N -0.340 61.213 175.363 -8.141 -0.891 -1.636 C08 ETW 2 ETW C09 C3 C 0 1 Y N N 0.587 62.046 174.706 -7.711 -1.628 -0.549 C09 ETW 3 ETW C10 C4 C 0 1 Y N N 0.667 63.412 174.991 -6.825 -1.074 0.356 C10 ETW 4 ETW C11 C5 C 0 1 Y N N -0.153 63.899 175.996 -6.369 0.218 0.173 C11 ETW 5 ETW C12 C6 C 0 1 Y N N -1.053 63.057 176.673 -6.798 0.955 -0.915 C12 ETW 6 ETW C13 C7 C 0 1 Y N N -1.163 61.701 176.337 -7.681 0.399 -1.822 C13 ETW 7 ETW C14 C8 C 0 1 N N N -0.143 65.394 176.328 -5.403 0.823 1.159 C14 ETW 8 ETW N15 N1 N 0 1 N N N 1.155 65.936 176.594 -4.030 0.539 0.735 N15 ETW 9 ETW C16 C9 C 0 1 N N N 1.742 66.772 175.581 -2.992 0.986 1.470 C16 ETW 10 ETW O17 O1 O 0 1 N N N 1.136 67.054 174.560 -3.195 1.624 2.484 O17 ETW 11 ETW C18 C10 C 0 1 Y N N 3.085 67.471 175.827 -1.605 0.699 1.042 C18 ETW 12 ETW C19 C11 C 0 1 Y N N 3.792 67.131 176.936 -1.373 -0.034 -0.124 C19 ETW 13 ETW C20 C12 C 0 1 Y N N 4.986 67.830 177.183 -0.083 -0.306 -0.530 C20 ETW 14 ETW C21 C13 C 0 1 Y N N 5.390 68.893 176.367 0.999 0.150 0.222 C21 ETW 15 ETW C22 C14 C 0 1 N N N 6.719 69.534 176.765 2.378 -0.142 -0.213 C22 ETW 16 ETW C23 C15 C 0 1 Y N N 6.802 70.220 178.003 2.958 -1.477 -0.052 C23 ETW 17 ETW C24 C16 C 0 1 Y N N 5.701 70.384 178.858 2.215 -2.518 0.522 C24 ETW 18 ETW C25 C17 C 0 1 Y N N 5.783 70.995 180.094 2.776 -3.752 0.663 C25 ETW 19 ETW C26 C18 C 0 1 Y N N 7.034 71.523 180.403 4.085 -3.985 0.237 C26 ETW 20 ETW O27 O2 O 0 1 N N N 7.206 72.147 181.632 4.630 -5.219 0.384 O27 ETW 21 ETW C28 C19 C 0 1 Y N N 8.152 71.374 179.566 4.834 -2.968 -0.333 C28 ETW 22 ETW C29 C20 C 0 1 Y N N 8.050 70.711 178.342 4.281 -1.704 -0.484 C29 ETW 23 ETW O30 O3 O 0 1 N N N 9.162 70.577 177.527 5.001 -0.708 -1.037 O30 ETW 24 ETW C31 C21 C 0 1 N N N 9.097 69.922 176.352 4.505 0.535 -1.204 C31 ETW 25 ETW C32 C22 C 0 1 N N N 10.271 69.873 175.647 5.292 1.515 -1.776 C32 ETW 26 ETW C33 C23 C 0 1 N N N 10.259 69.187 174.416 4.782 2.807 -1.951 C33 ETW 27 ETW O34 O4 O 0 1 N N N 11.331 69.149 173.756 5.481 3.674 -2.460 O34 ETW 28 ETW C35 C24 C 0 1 N N N 9.020 68.581 173.940 3.465 3.115 -1.545 C35 ETW 29 ETW C36 C25 C 0 1 N N N 7.819 68.664 174.712 2.684 2.161 -0.982 C36 ETW 30 ETW C37 C26 C 0 1 N N N 7.860 69.346 175.936 3.184 0.855 -0.805 C37 ETW 31 ETW C38 C27 C 0 1 Y N N 4.636 69.256 175.270 0.771 0.892 1.400 C38 ETW 32 ETW C39 C28 C 0 1 Y N N 3.462 68.545 174.998 -0.532 1.167 1.800 C39 ETW 33 ETW C40 C29 C 0 1 N N N 5.067 70.438 174.413 1.912 1.378 2.203 C40 ETW 34 ETW O41 O5 O 0 1 N N N 5.202 71.548 175.023 1.691 2.086 3.328 O41 ETW 35 ETW O42 O6 O 0 1 N N N 5.227 70.334 173.184 3.049 1.140 1.849 O42 ETW 36 ETW H1 H1 H 0 1 N N N 0.373 59.190 175.662 -8.551 -2.003 -3.411 H1 ETW 37 ETW H2 H2 H 0 1 N N N -1.349 59.307 175.167 -9.747 -2.214 -2.110 H2 ETW 38 ETW H3 H3 H 0 1 N N N -0.048 59.588 173.962 -9.721 -0.709 -3.059 H3 ETW 39 ETW H4 H4 H 0 1 N N N 1.249 61.620 173.967 -8.067 -2.638 -0.405 H4 ETW 40 ETW H5 H5 H 0 1 N N N 1.340 64.061 174.450 -6.489 -1.649 1.206 H5 ETW 41 ETW H6 H6 H 0 1 N N N -1.668 63.461 177.463 -6.442 1.965 -1.058 H6 ETW 42 ETW H7 H7 H 0 1 N N N -1.877 61.061 176.834 -8.013 0.973 -2.674 H7 ETW 43 ETW H8 H8 H 0 1 N N N -0.574 65.938 175.475 -5.555 1.902 1.201 H8 ETW 44 ETW H9 H9 H 0 1 N N N -0.770 65.552 177.218 -5.575 0.394 2.146 H9 ETW 45 ETW H10 H10 H 0 1 N N N 1.634 65.741 177.450 -3.868 0.030 -0.074 H10 ETW 46 ETW H11 H11 H 0 1 N N N 3.450 66.353 177.602 -2.208 -0.390 -0.710 H11 ETW 47 ETW H12 H12 H 0 1 N N N 5.605 67.541 178.020 0.089 -0.874 -1.433 H12 ETW 48 ETW H13 H13 H 0 1 N N N 4.740 70.013 178.533 1.202 -2.342 0.854 H13 ETW 49 ETW H14 H14 H 0 1 N N N 4.942 71.058 180.769 2.205 -4.555 1.105 H14 ETW 50 ETW H15 H15 H 0 1 N N N 6.374 72.180 182.090 4.488 -5.804 -0.373 H15 ETW 51 ETW H16 H16 H 0 1 N N N 9.105 71.778 179.874 5.846 -3.158 -0.659 H16 ETW 52 ETW H17 H17 H 0 1 N N N 11.170 70.341 176.020 6.300 1.285 -2.089 H17 ETW 53 ETW H19 H19 H 0 1 N N N 9.010 68.063 172.992 3.079 4.114 -1.684 H19 ETW 54 ETW H20 H20 H 0 1 N N N 6.903 68.212 174.361 1.678 2.401 -0.672 H20 ETW 55 ETW H21 H21 H 0 1 N N N 2.846 68.819 174.154 -0.713 1.735 2.701 H21 ETW 56 ETW H22 H22 H 0 1 N N N 5.431 72.227 174.399 2.469 2.383 3.819 H22 ETW 57 # # 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 ETW O42 C40 DOUB N N 1 ETW O34 C33 DOUB N N 2 ETW C35 C33 SING N N 3 ETW C35 C36 DOUB N N 4 ETW C40 O41 SING N N 5 ETW C40 C38 SING N N 6 ETW C33 C32 SING N N 7 ETW O17 C16 DOUB N N 8 ETW C09 C10 DOUB Y N 9 ETW C09 C08 SING Y N 10 ETW C36 C37 SING N N 11 ETW C10 C11 SING Y N 12 ETW C39 C38 DOUB Y N 13 ETW C39 C18 SING Y N 14 ETW C07 C08 SING N N 15 ETW C38 C21 SING Y N 16 ETW C08 C13 DOUB Y N 17 ETW C16 C18 SING N N 18 ETW C16 N15 SING N N 19 ETW C32 C31 DOUB N N 20 ETW C18 C19 DOUB Y N 21 ETW C37 C31 SING N N 22 ETW C37 C22 DOUB N N 23 ETW C11 C14 SING N N 24 ETW C11 C12 DOUB Y N 25 ETW C14 N15 SING N N 26 ETW C13 C12 SING Y N 27 ETW C31 O30 SING N N 28 ETW C21 C22 SING N N 29 ETW C21 C20 DOUB Y N 30 ETW C22 C23 SING N N 31 ETW C19 C20 SING Y N 32 ETW O30 C29 SING N N 33 ETW C23 C29 DOUB Y N 34 ETW C23 C24 SING Y N 35 ETW C29 C28 SING Y N 36 ETW C24 C25 DOUB Y N 37 ETW C28 C26 DOUB Y N 38 ETW C25 C26 SING Y N 39 ETW C26 O27 SING N N 40 ETW C07 H1 SING N N 41 ETW C07 H2 SING N N 42 ETW C07 H3 SING N N 43 ETW C09 H4 SING N N 44 ETW C10 H5 SING N N 45 ETW C12 H6 SING N N 46 ETW C13 H7 SING N N 47 ETW C14 H8 SING N N 48 ETW C14 H9 SING N N 49 ETW N15 H10 SING N N 50 ETW C19 H11 SING N N 51 ETW C20 H12 SING N N 52 ETW C24 H13 SING N N 53 ETW C25 H14 SING N N 54 ETW O27 H15 SING N N 55 ETW C28 H16 SING N N 56 ETW C32 H17 SING N N 57 ETW C35 H19 SING N N 58 ETW C36 H20 SING N N 59 ETW C39 H21 SING N N 60 ETW O41 H22 SING N N 61 # # 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 ETW InChI InChI 1.03 "InChI=1S/C29H21NO6/c1-16-2-4-17(5-3-16)15-30-28(33)18-6-9-21(24(12-18)29(34)35)27-22-10-7-19(31)13-25(22)36-26-14-20(32)8-11-23(26)27/h2-14,31H,15H2,1H3,(H,30,33)(H,34,35)" ETW InChIKey InChI 1.03 ZZMIQNRGHIJJKN-UHFFFAOYSA-N ETW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1" ETW SMILES CACTVS 3.385 "Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1" ETW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O" ETW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O" # _pdbx_chem_comp_identifier.comp_id ETW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[(4-methylphenyl)methylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic 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 ETW "Create component" 2018-04-11 PDBE ETW "Other modification" 2018-04-11 EBI ETW "Initial release" 2018-05-09 RCSB ETW "Other modification" 2019-10-16 PDBE ##