data_U7J # _chem_comp.id U7J _chem_comp.name "N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H35 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-29 _chem_comp.pdbx_modified_date 2020-06-19 _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 573.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U7J _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 6WQ9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 U7J C10 C1 C 0 1 N N N -24.171 8.048 11.734 -0.715 -0.564 -0.950 C10 U7J 1 U7J C11 C2 C 0 1 N N N -21.881 7.216 12.411 -0.205 1.583 -1.985 C11 U7J 2 U7J C13 C3 C 0 1 N N N -23.519 8.727 10.513 -2.147 -0.398 -1.391 C13 U7J 3 U7J C14 C4 C 0 1 Y N N -21.250 8.353 13.216 -0.606 2.704 -1.061 C14 U7J 4 U7J C39 C5 C 0 1 N N N -25.595 8.845 6.914 -5.285 -2.158 -3.797 C39 U7J 5 U7J C16 C6 C 0 1 N N N -24.454 10.905 10.706 -3.151 -1.454 0.543 C16 U7J 6 U7J C01 C7 C 0 1 Y N N -25.027 2.560 15.579 6.038 0.374 -0.891 C01 U7J 7 U7J C02 C8 C 0 1 Y N N -24.514 3.629 14.820 4.752 0.477 -1.389 C02 U7J 8 U7J C03 C9 C 0 1 Y N N -25.369 4.630 14.382 3.832 -0.524 -1.141 C03 U7J 9 U7J C04 C10 C 0 1 Y N N -26.710 4.575 14.665 4.197 -1.628 -0.393 C04 U7J 10 U7J C05 C11 C 0 1 Y N N -27.227 3.534 15.410 5.483 -1.731 0.105 C05 U7J 11 U7J C06 C12 C 0 1 Y N N -26.378 2.514 15.862 6.403 -0.730 -0.144 C06 U7J 12 U7J C07 C13 C 0 1 N N N -24.979 5.810 13.495 2.431 -0.412 -1.684 C07 U7J 13 U7J C08 C14 C 0 1 N N N -23.790 6.622 13.888 1.544 0.304 -0.664 C08 U7J 14 U7J C17 C15 C 0 1 N N N -24.023 9.962 8.562 -4.224 -1.620 -1.621 C17 U7J 15 U7J C18 C16 C 0 1 N N N -25.750 11.713 10.576 -3.759 -2.764 1.045 C18 U7J 16 U7J C19 C17 C 0 1 Y N N -25.664 13.152 11.107 -3.974 -2.681 2.534 C19 U7J 17 U7J C20 C18 C 0 1 Y N N -24.450 13.738 11.431 -2.971 -3.078 3.400 C20 U7J 18 U7J C21 C19 C 0 1 Y N N -24.396 15.044 11.899 -3.168 -3.001 4.766 C21 U7J 19 U7J C22 C20 C 0 1 Y N N -25.568 15.768 12.060 -4.366 -2.527 5.267 C22 U7J 20 U7J C23 C21 C 0 1 Y N N -26.783 15.185 11.743 -5.368 -2.130 4.401 C23 U7J 21 U7J C24 C22 C 0 1 Y N N -26.831 13.883 11.268 -5.170 -2.203 3.035 C24 U7J 22 U7J C25 C23 C 0 1 N N N -24.252 8.769 7.638 -3.991 -2.181 -3.026 C25 U7J 23 U7J C26 C24 C 0 1 Y N N -22.056 9.202 13.972 0.377 3.528 -0.515 C26 U7J 24 U7J C27 C25 C 0 1 Y N N -21.481 10.239 14.699 0.049 4.549 0.323 C27 U7J 25 U7J C28 C26 C 0 1 Y N N -20.092 10.421 14.655 -1.300 4.780 0.643 C28 U7J 26 U7J C29 C27 C 0 1 Y N N -19.306 9.581 13.902 -2.299 3.942 0.088 C29 U7J 27 U7J C30 C28 C 0 1 Y N N -19.879 8.533 13.169 -1.922 2.901 -0.778 C30 U7J 28 U7J C31 C29 C 0 1 Y N N -19.507 11.472 15.387 -1.677 5.825 1.504 C31 U7J 29 U7J C32 C30 C 0 1 Y N N -18.133 11.651 15.344 -2.993 6.019 1.791 C32 U7J 30 U7J C33 C31 C 0 1 Y N N -17.334 10.796 14.581 -3.975 5.195 1.245 C33 U7J 31 U7J C34 C32 C 0 1 Y N N -17.911 9.761 13.860 -3.647 4.173 0.409 C34 U7J 32 U7J N09 N1 N 0 1 N N N -23.316 7.287 12.670 0.182 0.413 -1.193 N09 U7J 33 U7J N15 N2 N 0 1 N N N -24.472 9.670 9.919 -2.942 -1.535 -0.909 N15 U7J 34 U7J N38 N3 N 0 1 N N N -26.577 -0.239 16.119 8.056 -0.155 1.980 N38 U7J 35 U7J O12 O1 O 0 1 N N N -25.344 8.162 11.876 -0.371 -1.573 -0.373 O12 U7J 36 U7J O36 O2 O 0 1 N N N -26.594 1.294 18.158 8.279 -2.250 0.696 O36 U7J 37 U7J O37 O3 O 0 1 N N N -28.529 1.296 16.675 8.861 -0.056 -0.350 O37 U7J 38 U7J O40 O4 O 0 1 N N N -26.266 9.913 6.913 -5.321 -2.606 -5.062 O40 U7J 39 U7J O41 O5 O 0 1 N N N -26.020 7.827 6.312 -6.291 -1.736 -3.277 O41 U7J 40 U7J S35 S1 S 0 1 N N N -27.091 1.160 16.813 8.043 -0.865 0.484 S35 U7J 41 U7J H111 H1 H 0 0 N N N -21.481 6.246 12.741 -1.046 1.324 -2.628 H111 U7J 42 U7J H112 H2 H 0 0 N N N -21.679 7.350 11.338 0.638 1.901 -2.598 H112 U7J 43 U7J H131 H3 H 0 0 N N N -23.246 7.963 9.770 -2.549 0.527 -0.979 H131 U7J 44 U7J H132 H4 H 0 0 N N N -22.616 9.268 10.832 -2.190 -0.360 -2.480 H132 U7J 45 U7J H162 H5 H 0 0 N N N -24.307 10.645 11.765 -3.828 -0.629 0.767 H162 U7J 46 U7J H161 H6 H 0 0 N N N -23.616 11.528 10.362 -2.195 -1.284 1.038 H161 U7J 47 U7J H011 H7 H 0 0 N N N -24.369 1.782 15.937 6.758 1.154 -1.089 H011 U7J 48 U7J H021 H8 H 0 0 N N N -23.462 3.670 14.580 4.467 1.340 -1.973 H021 U7J 49 U7J H041 H9 H 0 0 N N N -27.367 5.352 14.302 3.479 -2.411 -0.199 H041 U7J 50 U7J H051 H10 H 0 0 N N N -28.281 3.506 15.644 5.768 -2.594 0.689 H051 U7J 51 U7J H071 H11 H 0 0 N N N -25.842 6.491 13.459 2.447 0.156 -2.615 H071 U7J 52 U7J H072 H12 H 0 0 N N N -24.784 5.412 12.488 2.034 -1.410 -1.874 H072 U7J 53 U7J H081 H13 H 0 0 N N N -23.003 5.970 14.295 1.528 -0.264 0.266 H081 U7J 54 U7J H082 H14 H 0 0 N N N -24.074 7.370 14.643 1.941 1.301 -0.474 H082 U7J 55 U7J H171 H15 H 0 0 N N N -22.949 10.200 8.582 -4.665 -0.626 -1.695 H171 U7J 56 U7J H172 H16 H 0 0 N N N -24.583 10.827 8.177 -4.900 -2.278 -1.075 H172 U7J 57 U7J H182 H17 H 0 0 N N N -26.022 11.756 9.511 -4.715 -2.934 0.549 H182 U7J 58 U7J H181 H18 H 0 0 N N N -26.539 11.188 11.135 -3.082 -3.589 0.821 H181 U7J 59 U7J H201 H19 H 0 0 N N N -23.537 13.173 11.318 -2.035 -3.447 3.009 H201 U7J 60 U7J H211 H20 H 0 0 N N N -23.444 15.495 12.137 -2.385 -3.311 5.442 H211 U7J 61 U7J H221 H21 H 0 0 N N N -25.533 16.782 12.431 -4.520 -2.468 6.334 H221 U7J 62 U7J H231 H22 H 0 0 N N N -27.697 15.747 11.866 -6.304 -1.761 4.792 H231 U7J 63 U7J H241 H23 H 0 0 N N N -27.783 13.436 11.022 -5.951 -1.889 2.359 H241 U7J 64 U7J H252 H24 H 0 0 N N N -24.225 7.847 8.238 -3.630 -3.207 -2.952 H252 U7J 65 U7J H251 H25 H 0 0 N N N -23.447 8.743 6.889 -3.249 -1.571 -3.542 H251 U7J 66 U7J H261 H26 H 0 0 N N N -23.126 9.055 13.993 1.414 3.352 -0.759 H261 U7J 67 U7J H271 H27 H 0 0 N N N -22.099 10.897 15.292 0.822 5.179 0.739 H271 U7J 68 U7J H301 H28 H 0 0 N N N -19.260 7.876 12.576 -2.673 2.258 -1.212 H301 U7J 69 U7J H311 H29 H 0 0 N N N -20.124 12.133 15.977 -0.926 6.471 1.935 H311 U7J 70 U7J H321 H30 H 0 0 N N N -17.678 12.455 15.903 -3.280 6.822 2.453 H321 U7J 71 U7J H331 H31 H 0 0 N N N -16.264 10.941 14.552 -5.013 5.371 1.490 H331 U7J 72 U7J H341 H32 H 0 0 N N N -17.294 9.098 13.271 -4.420 3.543 -0.007 H341 U7J 73 U7J H382 H34 H 0 0 N N N -26.953 -1.018 16.620 7.242 0.232 2.340 H382 U7J 74 U7J H381 H35 H 0 0 N N N -26.887 -0.273 15.169 8.876 -0.126 2.497 H381 U7J 75 U7J H2 H36 H 0 1 N N N -27.065 9.785 6.415 -6.174 -2.571 -5.516 H2 U7J 76 # # 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 U7J O41 C39 DOUB N N 1 U7J O40 C39 SING N N 2 U7J C39 C25 SING N N 3 U7J C25 C17 SING N N 4 U7J C17 N15 SING N N 5 U7J N15 C13 SING N N 6 U7J N15 C16 SING N N 7 U7J C13 C10 SING N N 8 U7J C18 C16 SING N N 9 U7J C18 C19 SING N N 10 U7J C19 C24 DOUB Y N 11 U7J C19 C20 SING Y N 12 U7J C24 C23 SING Y N 13 U7J C20 C21 DOUB Y N 14 U7J C10 O12 DOUB N N 15 U7J C10 N09 SING N N 16 U7J C23 C22 DOUB Y N 17 U7J C21 C22 SING Y N 18 U7J C11 N09 SING N N 19 U7J C11 C14 SING N N 20 U7J N09 C08 SING N N 21 U7J C30 C14 DOUB Y N 22 U7J C30 C29 SING Y N 23 U7J C14 C26 SING Y N 24 U7J C07 C08 SING N N 25 U7J C07 C03 SING N N 26 U7J C34 C29 DOUB Y N 27 U7J C34 C33 SING Y N 28 U7J C29 C28 SING Y N 29 U7J C26 C27 DOUB Y N 30 U7J C03 C04 DOUB Y N 31 U7J C03 C02 SING Y N 32 U7J C33 C32 DOUB Y N 33 U7J C28 C27 SING Y N 34 U7J C28 C31 DOUB Y N 35 U7J C04 C05 SING Y N 36 U7J C02 C01 DOUB Y N 37 U7J C32 C31 SING Y N 38 U7J C05 C06 DOUB Y N 39 U7J C01 C06 SING Y N 40 U7J C06 S35 SING N N 41 U7J N38 S35 SING N N 42 U7J O37 S35 DOUB N N 43 U7J S35 O36 DOUB N N 44 U7J C11 H111 SING N N 45 U7J C11 H112 SING N N 46 U7J C13 H131 SING N N 47 U7J C13 H132 SING N N 48 U7J C16 H162 SING N N 49 U7J C16 H161 SING N N 50 U7J C01 H011 SING N N 51 U7J C02 H021 SING N N 52 U7J C04 H041 SING N N 53 U7J C05 H051 SING N N 54 U7J C07 H071 SING N N 55 U7J C07 H072 SING N N 56 U7J C08 H081 SING N N 57 U7J C08 H082 SING N N 58 U7J C17 H171 SING N N 59 U7J C17 H172 SING N N 60 U7J C18 H182 SING N N 61 U7J C18 H181 SING N N 62 U7J C20 H201 SING N N 63 U7J C21 H211 SING N N 64 U7J C22 H221 SING N N 65 U7J C23 H231 SING N N 66 U7J C24 H241 SING N N 67 U7J C25 H252 SING N N 68 U7J C25 H251 SING N N 69 U7J C26 H261 SING N N 70 U7J C27 H271 SING N N 71 U7J C30 H301 SING N N 72 U7J C31 H311 SING N N 73 U7J C32 H321 SING N N 74 U7J C33 H331 SING N N 75 U7J C34 H341 SING N N 76 U7J N38 H382 SING N N 77 U7J N38 H381 SING N N 78 U7J O40 H2 SING N N 79 # # 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 U7J SMILES ACDLabs 12.01 "C(=O)(N(Cc2ccc1ccccc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4ccccc4)CCC(O)=O" U7J InChI InChI 1.03 "InChI=1S/C32H35N3O5S/c33-41(39,40)30-14-11-26(12-15-30)17-21-35(23-27-10-13-28-8-4-5-9-29(28)22-27)31(36)24-34(20-18-32(37)38)19-16-25-6-2-1-3-7-25/h1-15,22H,16-21,23-24H2,(H,37,38)(H2,33,39,40)" U7J InChIKey InChI 1.03 PYCJQGYVMKZBRZ-UHFFFAOYSA-N U7J SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1" U7J SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1" U7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3" U7J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc4ccccc4c3" # # 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 U7J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine" U7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[2-[naphthalen-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxidanylidene-ethyl]-(2-phenylethyl)amino]propanoic 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 U7J "Create component" 2020-04-29 RCSB U7J "Initial release" 2020-06-24 RCSB ##