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 O7 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                    2024-09-27 
_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                        522.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2N2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 4.658   -2.290 0.615  C11 2N2 1  
2N2 C12 C12 C 0 1 Y N N N N N 30.710 -18.601 26.874 5.481   -3.251 0.061  C12 2N2 2  
2N2 C13 C13 C 0 1 Y N N N N N 30.856 -18.799 28.242 6.283   -2.934 -1.025 C13 2N2 3  
2N2 C14 C14 C 0 1 Y N N N N N 29.913 -18.281 29.131 6.258   -1.653 -1.552 C14 2N2 4  
2N2 C15 C15 C 0 1 Y N N N N N 27.346 -16.351 25.236 2.309   -0.226 0.259  C15 2N2 5  
2N2 C16 C16 C 0 1 Y N N N N N 27.483 -15.041 24.768 1.964   -0.032 -1.064 C16 2N2 6  
2N2 C17 C17 C 0 1 Y N N N N N 27.361 -14.723 23.394 0.667   -0.256 -1.484 C17 2N2 7  
2N2 C18 C18 C 0 1 Y N N N N N 27.085 -15.779 22.525 -0.300  -0.678 -0.579 C18 2N2 8  
2N2 C19 C19 C 0 1 Y N N N N N 26.977 -17.094 22.981 0.036   -0.876 0.751  C19 2N2 9  
2N2 C20 C20 C 0 1 Y N N N N N 27.076 -17.401 24.331 1.347   -0.655 1.175  C20 2N2 10 
2N2 C21 C21 C 0 1 N N N N N N 26.928 -18.856 24.699 1.713   -0.864 2.591  C21 2N2 11 
2N2 C01 C01 C 0 1 Y N N N N N 24.467 -14.785 28.254 4.061   3.774  0.681  C01 2N2 12 
2N2 C02 C02 C 0 1 Y N N N N N 25.387 -15.290 27.315 3.691   2.492  1.036  C02 2N2 13 
2N2 C03 C03 C 0 1 Y N N N N N 26.516 -16.023 27.730 4.142   1.407  0.305  C03 2N2 14 
2N2 C04 C04 C 0 1 Y N N N N N 26.686 -16.238 29.084 4.968   1.606  -0.791 C04 2N2 15 
2N2 C05 C05 C 0 1 Y N N N N N 25.768 -15.741 30.033 5.341   2.895  -1.149 C05 2N2 16 
2N2 C06 C06 C 0 1 Y N N N N N 24.660 -15.020 29.619 4.889   3.979  -0.414 C06 2N2 17 
2N2 C07 C07 C 0 1 N N N N N N 27.500 -16.580 26.768 3.725   0.020  0.712  C07 2N2 18 
2N2 C08 C08 C 0 1 Y N N N N N 28.664 -17.345 27.262 4.630   -1.009 0.092  C08 2N2 19 
2N2 C09 C09 C 0 1 Y N N N N N 28.818 -17.549 28.623 5.431   -0.687 -0.993 C09 2N2 20 
2N2 O10 O10 O 0 1 N N N N N N 27.830 -17.001 29.552 5.421   0.560  -1.522 O10 2N2 21 
2N2 O22 O22 O 0 1 N N N N N N 26.309 -19.198 25.736 0.883   -0.453 3.569  O22 2N2 22 
2N2 O23 O23 O 0 1 N N N N N N 27.416 -19.727 23.917 2.763   -1.406 2.873  O23 2N2 23 
2N2 N24 N24 N 0 1 N N N N N N 27.008 -15.628 21.116 -1.613  -0.897 -1.009 N24 2N2 24 
2N2 C25 C25 C 0 1 N N N N N N 25.878 -16.025 20.330 -2.647  -0.429 -0.282 C25 2N2 25 
2N2 N26 N26 N 0 1 N N N N N N 24.770 -16.469 21.096 -3.908  -0.571 -0.736 N26 2N2 26 
2N2 C27 C27 C 0 1 N N N N N N 23.562 -16.858 20.375 -5.033  -0.062 0.053  C27 2N2 27 
2N2 C28 C28 C 0 1 N N N N N N 23.150 -18.275 20.741 -6.343  -0.349 -0.682 C28 2N2 28 
2N2 C29 C29 C 0 1 N N N N N N 21.901 -18.661 19.967 -7.517  0.183  0.143  C29 2N2 29 
2N2 C30 C30 C 0 1 N N N N N N 22.032 -20.023 19.339 -8.828  -0.104 -0.592 C30 2N2 30 
2N2 O31 O31 O 0 1 N N N N N N 31.815 -19.439 28.666 7.093   -3.879 -1.572 O31 2N2 31 
2N2 O32 O32 O 0 1 N N N N N N 23.765 -14.524 30.543 5.253   5.240  -0.766 O32 2N2 32 
2N2 C33 C33 C 0 1 N N N N N N 20.674 -20.611 18.918 -10.002 0.428  0.232  C33 2N2 33 
2N2 S34 S34 S 0 1 N N N N N N 25.895 -15.893 18.675 -2.359  0.346  1.217  S34 2N2 34 
2N2 C35 C35 C 0 1 N N N N Y Y 20.889 -21.949 18.332 -11.293 0.145  -0.492 C35 2N2 35 
2N2 O36 O36 O 0 1 N N N N Y Y 21.260 -22.947 18.913 -11.276 -0.424 -1.558 O36 2N2 36 
2N2 H1  H1  H 0 1 N N N N N N 29.521 -17.731 25.319 4.031   -2.540 1.458  H1  2N2 37 
2N2 H2  H2  H 0 1 N N N N N N 31.440 -19.007 26.190 5.499   -4.249 0.474  H2  2N2 38 
2N2 H3  H3  H 0 1 N N N N N N 30.020 -18.438 30.194 6.883   -1.405 -2.397 H3  2N2 39 
2N2 H5  H5  H 0 1 N N N N N N 27.688 -14.250 25.474 2.711   0.296  -1.772 H5  2N2 40 
2N2 H6  H6  H 0 1 N N N N N N 27.476 -13.711 23.035 0.403   -0.102 -2.520 H6  2N2 41 
2N2 H7  H7  H 0 1 N N N N N N 26.813 -17.889 22.269 -0.714  -1.203 1.456  H7  2N2 42 
2N2 H8  H8  H 0 1 N N N N N N 23.612 -14.216 27.920 3.706   4.617  1.255  H8  2N2 43 
2N2 H9  H9  H 0 1 N N N N N N 25.225 -15.113 26.262 3.048   2.335  1.889  H9  2N2 44 
2N2 H10 H10 H 0 1 N N N N N N 25.930 -15.923 31.085 5.985   3.053  -2.001 H10 2N2 45 
2N2 H11 H11 H 0 1 N N N N N N 26.291 -20.146 25.796 1.166   -0.611 4.480  H11 2N2 46 
2N2 H12 H12 H 0 1 N N N N N N 27.789 -15.220 20.644 -1.779  -1.387 -1.830 H12 2N2 47 
2N2 H13 H13 H 0 1 N N N N N N 24.815 -16.514 22.094 -4.072  -1.009 -1.586 H13 2N2 48 
2N2 H14 H14 H 0 1 N N N N N N 23.755 -16.806 19.293 -5.046  -0.554 1.026  H14 2N2 49 
2N2 H15 H15 H 0 1 N N N N N N 22.747 -16.166 20.636 -4.922  1.014  0.192  H15 2N2 50 
2N2 H16 H16 H 0 1 N N N N N N 22.943 -18.328 21.820 -6.330  0.144  -1.654 H16 2N2 51 
2N2 H17 H17 H 0 1 N N N N N N 23.965 -18.969 20.489 -6.454  -1.424 -0.821 H17 2N2 52 
2N2 H18 H18 H 0 1 N N N N N N 21.730 -17.918 19.174 -7.531  -0.309 1.115  H18 2N2 53 
2N2 H19 H19 H 0 1 N N N N N N 21.043 -18.667 20.655 -7.407  1.258  0.281  H19 2N2 54 
2N2 H20 H20 H 0 1 N N N N N N 22.501 -20.703 20.066 -8.815  0.388  -1.565 H20 2N2 55 
2N2 H21 H21 H 0 1 N N N N N N 22.672 -19.941 18.448 -8.939  -1.180 -0.731 H21 2N2 56 
2N2 H22 H22 H 0 1 N N N N N N 24.042 -14.772 31.417 6.068   5.546  -0.343 H22 2N2 57 
2N2 H23 H23 H 0 1 N N N N N N 20.203 -19.954 18.173 -10.016 -0.065 1.205  H23 2N2 58 
2N2 H24 H24 H 0 1 N N N N N N 20.020 -20.695 19.798 -9.892  1.503  0.371  H24 2N2 59 
2N2 H4  H4  H 0 1 N N N N N N 26.913 -17.508 26.695 3.775   -0.065 1.798  H4  2N2 60 
2N2 H26 H26 H 0 1 N N N N N N 31.772 -19.485 29.614 6.678   -4.391 -2.279 H26 2N2 61 
2N2 OXT OXT O 0 1 N Y N N Y Y ?      ?       ?      -12.462 0.524  0.048  O1  2N2 62 
2N2 HXT HXT H 0 1 N Y N N Y Y ?      ?       ?      -13.264 0.321  -0.454 H25 2N2 63 
# 
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 C07 H4  SING N N 63 
2N2 O31 H26 SING N N 64 
2N2 C35 OXT SING N N 65 
2N2 OXT HXT SING N N 66 
# 
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                1.06  "InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)" 
2N2 InChIKey         InChI                1.06  RDYFZBSVNLLBMW-UHFFFAOYSA-N                                                                                                                                                                              
2N2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O"                                                                                                                                         
2N2 SMILES           CACTVS               3.385 "OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O"                                                                                                                                         
2N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O"                                                                                                                                         
2N2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)NCCCCCC(=O)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" 2.0.7 "2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]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 
2N2 "Other modification" 2024-06-28 PDBE 
2N2 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2N2 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
