data_2N2 # _chem_comp.id 2N2 _chem_comp.name "2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-05 _chem_comp.pdbx_modified_date 2023-11-03 _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 506.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2N2 _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 4NB3 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 2N2 C11 C11 C 0 1 Y N N N N N 29.626 -17.881 26.383 4.256 -2.318 0.629 C11 2N2 1 2N2 C12 C12 C 0 1 Y N N N N N 30.710 -18.601 26.874 5.080 -3.282 0.082 C12 2N2 2 2N2 C13 C13 C 0 1 Y N N N N N 30.856 -18.799 28.242 5.908 -2.962 -0.985 C13 2N2 3 2N2 C14 C14 C 0 1 Y N N N N N 29.913 -18.281 29.131 5.905 -1.675 -1.498 C14 2N2 4 2N2 C15 C15 C 0 1 Y N N N N N 27.346 -16.351 25.236 1.934 -0.229 0.248 C15 2N2 5 2N2 C16 C16 C 0 1 Y N N N N N 27.483 -15.041 24.768 1.617 -0.018 -1.079 C16 2N2 6 2N2 C17 C17 C 0 1 Y N N N N N 27.361 -14.723 23.394 0.326 -0.226 -1.528 C17 2N2 7 2N2 C18 C18 C 0 1 Y N N N N N 27.085 -15.779 22.525 -0.662 -0.647 -0.646 C18 2N2 8 2N2 C19 C19 C 0 1 Y N N N N N 26.977 -17.094 22.981 -0.355 -0.862 0.688 C19 2N2 9 2N2 C20 C20 C 0 1 Y N N N N N 27.076 -17.401 24.331 0.949 -0.659 1.140 C20 2N2 10 2N2 C21 C21 C 0 1 N N N N N N 26.928 -18.856 24.699 1.285 -0.885 2.561 C21 2N2 11 2N2 C01 C01 C 0 1 Y N N N N N 24.467 -14.785 28.254 3.714 3.750 0.747 C01 2N2 12 2N2 C02 C02 C 0 1 Y N N N N N 25.387 -15.290 27.315 3.325 2.468 1.081 C02 2N2 13 2N2 C03 C03 C 0 1 Y N N N N N 26.516 -16.023 27.730 3.781 1.386 0.347 C03 2N2 14 2N2 C04 C04 C 0 1 Y N N N N N 26.686 -16.238 29.084 4.630 1.588 -0.729 C04 2N2 15 2N2 C05 C05 C 0 1 Y N N N N N 25.768 -15.741 30.033 5.022 2.878 -1.066 C05 2N2 16 2N2 C06 C06 C 0 1 Y N N N N N 24.660 -15.020 29.619 4.565 3.958 -0.329 C06 2N2 17 2N2 C07 C07 C 0 1 N N N N N N 27.500 -16.580 26.768 3.342 -0.001 0.732 C07 2N2 18 2N2 C08 C08 C 0 1 Y N N N N N 28.664 -17.345 27.262 4.250 -1.032 0.119 C08 2N2 19 2N2 C09 C09 C 0 1 Y N N N N N 28.818 -17.549 28.623 5.076 -0.707 -0.946 C09 2N2 20 2N2 O10 O10 O 0 1 N N N N N N 27.830 -17.001 29.552 5.088 0.546 -1.462 O10 2N2 21 2N2 O22 O22 O 0 1 N N N N N N 26.309 -19.198 25.736 0.439 -0.477 3.526 O22 2N2 22 2N2 O23 O23 O 0 1 N N N N N N 27.416 -19.727 23.917 2.324 -1.440 2.859 O23 2N2 23 2N2 N24 N24 N 0 1 N N N N N N 27.008 -15.628 21.116 -1.968 -0.850 -1.105 N24 2N2 24 2N2 C25 C25 C 0 1 N N N N N N 25.878 -16.025 20.330 -3.013 -0.380 -0.395 C25 2N2 25 2N2 N26 N26 N 0 1 N N N N N N 24.770 -16.469 21.096 -4.266 -0.504 -0.875 N26 2N2 26 2N2 C27 C27 C 0 1 N N N N N N 23.562 -16.858 20.375 -5.401 0.007 -0.103 C27 2N2 27 2N2 C28 C28 C 0 1 N N N N N N 23.150 -18.275 20.741 -6.699 -0.260 -0.867 C28 2N2 28 2N2 C29 C29 C 0 1 N N N N N N 21.901 -18.661 19.967 -7.884 0.274 -0.061 C29 2N2 29 2N2 C30 C30 C 0 1 N N N N N N 22.032 -20.023 19.339 -9.183 0.007 -0.825 C30 2N2 30 2N2 O31 O31 O 0 1 N N N N N N 31.815 -19.439 28.666 6.719 -3.908 -1.525 O31 2N2 31 2N2 O32 O32 O 0 1 N N N N N N 23.765 -14.524 30.543 4.949 5.219 -0.660 O32 2N2 32 2N2 C33 C33 C 0 1 N N N N N N 20.674 -20.611 18.918 -10.368 0.541 -0.018 C33 2N2 33 2N2 S34 S34 S 0 1 N N N N N N 25.895 -15.893 18.675 -2.747 0.377 1.118 S34 2N2 34 2N2 C35 C35 C 0 1 N N N Y N Y 20.889 -21.949 18.332 -11.647 0.278 -0.771 C35 2N2 35 2N2 O36 O36 O 0 1 N N N Y N Y 21.260 -22.947 18.913 -12.547 -0.326 -0.239 O36 2N2 36 2N2 H1 H1 H 0 1 N N N N N N 29.521 -17.731 25.319 3.609 -2.571 1.457 H1 2N2 37 2N2 H2 H2 H 0 1 N N N N N N 31.440 -19.007 26.190 5.081 -4.284 0.484 H2 2N2 38 2N2 H3 H3 H 0 1 N N N N N N 30.020 -18.438 30.194 6.549 -1.424 -2.328 H3 2N2 39 2N2 H5 H5 H 0 1 N N N N N N 27.688 -14.250 25.474 2.381 0.310 -1.769 H5 2N2 40 2N2 H6 H6 H 0 1 N N N N N N 27.476 -13.711 23.035 0.085 -0.059 -2.567 H6 2N2 41 2N2 H7 H7 H 0 1 N N N N N N 26.813 -17.889 22.269 -1.122 -1.190 1.374 H7 2N2 42 2N2 H8 H8 H 0 1 N N N N N N 23.612 -14.216 27.920 3.355 4.590 1.322 H8 2N2 43 2N2 H9 H9 H 0 1 N N N N N N 25.225 -15.113 26.262 2.663 2.308 1.919 H9 2N2 44 2N2 H10 H10 H 0 1 N N N N N N 25.930 -15.923 31.085 5.685 3.038 -1.904 H10 2N2 45 2N2 H11 H11 H 0 1 N N N N N N 26.291 -20.146 25.796 0.702 -0.647 4.441 H11 2N2 46 2N2 H12 H12 H 0 1 N N N N N N 27.789 -15.220 20.644 -2.122 -1.329 -1.934 H12 2N2 47 2N2 H13 H13 H 0 1 N N N N N N 24.815 -16.514 22.094 -4.416 -0.933 -1.732 H13 2N2 48 2N2 H14 H14 H 0 1 N N N N N N 23.755 -16.806 19.293 -5.438 -0.495 0.864 H14 2N2 49 2N2 H15 H15 H 0 1 N N N N N N 22.747 -16.166 20.636 -5.283 1.080 0.049 H15 2N2 50 2N2 H16 H16 H 0 1 N N N N N N 22.943 -18.328 21.820 -6.661 0.242 -1.834 H16 2N2 51 2N2 H17 H17 H 0 1 N N N N N N 23.965 -18.969 20.489 -6.817 -1.333 -1.019 H17 2N2 52 2N2 H18 H18 H 0 1 N N N N N N 21.730 -17.918 19.174 -7.922 -0.228 0.906 H18 2N2 53 2N2 H19 H19 H 0 1 N N N N N N 21.043 -18.667 20.655 -7.766 1.347 0.091 H19 2N2 54 2N2 H20 H20 H 0 1 N N N N N N 22.501 -20.703 20.066 -9.145 0.509 -1.792 H20 2N2 55 2N2 H21 H21 H 0 1 N N N N N N 22.672 -19.941 18.448 -9.301 -1.066 -0.977 H21 2N2 56 2N2 H22 H22 H 0 1 N N N N N N 24.042 -14.772 31.417 5.757 5.513 -0.218 H22 2N2 57 2N2 H23 H23 H 0 1 N N N N N N 20.203 -19.954 18.173 -10.406 0.039 0.948 H23 2N2 58 2N2 H24 H24 H 0 1 N N N N N N 20.020 -20.695 19.798 -10.250 1.614 0.134 H24 2N2 59 2N2 H25 H25 H 0 1 N N N Y N Y 20.695 -22.050 17.274 -11.759 0.630 -1.786 H25 2N2 60 2N2 H4 H4 H 0 1 N N N N N N 26.913 -17.508 26.695 3.369 -0.098 1.817 H4 2N2 61 2N2 H26 H26 H 0 1 N N N N N N 31.772 -19.485 29.614 6.314 -4.409 -2.246 H26 2N2 62 # 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 2N2 C35 O36 DOUB N N 1 2N2 C35 C33 SING N N 2 2N2 S34 C25 DOUB N N 3 2N2 C33 C30 SING N N 4 2N2 C30 C29 SING N N 5 2N2 C29 C28 SING N N 6 2N2 C25 N26 SING N N 7 2N2 C25 N24 SING N N 8 2N2 C27 C28 SING N N 9 2N2 C27 N26 SING N N 10 2N2 N24 C18 SING N N 11 2N2 C18 C19 DOUB Y N 12 2N2 C18 C17 SING Y N 13 2N2 C19 C20 SING Y N 14 2N2 C17 C16 DOUB Y N 15 2N2 O23 C21 DOUB N N 16 2N2 C20 C21 SING N N 17 2N2 C20 C15 DOUB Y N 18 2N2 C21 O22 SING N N 19 2N2 C16 C15 SING Y N 20 2N2 C15 C07 SING N N 21 2N2 C11 C12 SING Y N 22 2N2 C11 C08 DOUB Y N 23 2N2 C07 C08 SING N N 24 2N2 C07 C03 SING N N 25 2N2 C12 C13 DOUB Y N 26 2N2 C08 C09 SING Y N 27 2N2 C02 C03 DOUB Y N 28 2N2 C02 C01 SING Y N 29 2N2 C03 C04 SING Y N 30 2N2 C13 O31 SING N N 31 2N2 C13 C14 SING Y N 32 2N2 C01 C06 DOUB Y N 33 2N2 C09 C14 DOUB Y N 34 2N2 C09 O10 SING N N 35 2N2 C04 O10 SING N N 36 2N2 C04 C05 DOUB Y N 37 2N2 C06 C05 SING Y N 38 2N2 C06 O32 SING N N 39 2N2 C11 H1 SING N N 40 2N2 C12 H2 SING N N 41 2N2 C14 H3 SING N N 42 2N2 C16 H5 SING N N 43 2N2 C17 H6 SING N N 44 2N2 C19 H7 SING N N 45 2N2 C01 H8 SING N N 46 2N2 C02 H9 SING N N 47 2N2 C05 H10 SING N N 48 2N2 O22 H11 SING N N 49 2N2 N24 H12 SING N N 50 2N2 N26 H13 SING N N 51 2N2 C27 H14 SING N N 52 2N2 C27 H15 SING N N 53 2N2 C28 H16 SING N N 54 2N2 C28 H17 SING N N 55 2N2 C29 H18 SING N N 56 2N2 C29 H19 SING N N 57 2N2 C30 H20 SING N N 58 2N2 C30 H21 SING N N 59 2N2 O32 H22 SING N N 60 2N2 C33 H23 SING N N 61 2N2 C33 H24 SING N N 62 2N2 C35 H25 SING N N 63 2N2 C07 H4 SING N N 64 2N2 O31 H26 SING N N 65 # 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 2N2 SMILES ACDLabs 12.01 "O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4" 2N2 InChI InChI 1.03 "InChI=1S/C27H26N2O6S/c30-12-4-2-1-3-11-28-27(36)29-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,12-15,25,31-32H,1-4,11H2,(H,33,34)(H2,28,29,36)" 2N2 InChIKey InChI 1.03 BBKNOHCKQNGHOL-UHFFFAOYSA-N 2N2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(NC(=S)NCCCCCC=O)ccc1C2c3ccc(O)cc3Oc4cc(O)ccc24" 2N2 SMILES CACTVS 3.385 "OC(=O)c1cc(NC(=S)NCCCCCC=O)ccc1C2c3ccc(O)cc3Oc4cc(O)ccc24" 2N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=S)NCCCCCC=O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O" 2N2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=S)NCCCCCC=O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O" # 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 2N2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid" 2N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-(6-oxidanylidenehexylcarbamothioylamino)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 2N2 "Create component" 2013-12-05 RCSB 2N2 "Initial release" 2014-02-26 RCSB 2N2 "Modify backbone" 2023-11-03 PDBE #