data_ONF
# 
_chem_comp.id                                    ONF 
_chem_comp.name                                  "11-oxidanylidene-11-(1~{H}-pyrrol-2-yl)undecanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-08 
_chem_comp.pdbx_modified_date                    2023-02-17 
_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                        265.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ONF 
_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        8I4Z 
_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 
ONF O01 O1  O 0 1 N N N 197.736 173.161 162.289 7.844  -1.250 -0.002 O01  ONF 1  
ONF C02 C1  C 0 1 N N N 196.863 173.108 163.131 7.903  -0.043 -0.001 C02  ONF 2  
ONF C03 C2  C 0 1 N N N 195.462 173.570 162.755 6.636  0.773  -0.001 C03  ONF 3  
ONF C04 C3  C 0 1 N N N 195.236 175.034 163.191 5.426  -0.163 -0.001 C04  ONF 4  
ONF C05 C4  C 0 1 N N N 193.744 175.418 163.181 4.140  0.666  -0.000 C05  ONF 5  
ONF C06 C5  C 0 1 N N N 193.439 176.544 164.190 2.930  -0.271 -0.001 C06  ONF 6  
ONF C07 C6  C 0 1 N N N 191.945 176.917 164.178 1.643  0.558  0.000  C07  ONF 7  
ONF C08 C7  C 0 1 N N N 191.571 177.860 165.338 0.433  -0.378 -0.000 C08  ONF 8  
ONF C09 C8  C 0 1 N N N 190.130 178.385 165.192 -0.853 0.451  0.000  C09  ONF 9  
ONF C10 C9  C 0 1 N N N 189.734 179.319 166.352 -2.063 -0.485 -0.000 C10  ONF 10 
ONF C11 C10 C 0 1 N N N 188.537 180.227 165.982 -3.349 0.343  0.001  C11  ONF 11 
ONF C12 C11 C 0 1 N N N 188.141 181.185 167.109 -4.541 -0.579 0.000  C12  ONF 12 
ONF C13 C12 C 0 1 Y N N 187.286 182.345 166.756 -5.849 -0.043 0.001  C13  ONF 13 
ONF C14 C13 C 0 1 Y N N 186.721 182.629 165.542 -6.185 1.300  -0.004 C14  ONF 14 
ONF C15 C14 C 0 1 Y N N 186.005 183.838 165.660 -7.579 1.371  -0.001 C15  ONF 15 
ONF C16 C15 C 0 1 Y N N 186.127 184.302 166.938 -8.061 0.103  0.005  C16  ONF 16 
ONF N17 N1  N 0 1 Y N N 186.923 183.382 167.612 -7.025 -0.762 0.001  N17  ONF 17 
ONF O18 O2  O 0 1 N N N 188.563 181.033 168.245 -4.378 -1.782 -0.001 O18  ONF 18 
ONF O19 O3  O 0 1 N N N 196.997 172.618 164.243 9.096  0.570  0.004  O19  ONF 19 
ONF H1  H1  H 0 0 N N N 195.337 173.494 161.665 6.609  1.401  0.890  H031 ONF 20 
ONF H2  H2  H 0 0 N N N 194.723 172.926 163.254 6.609  1.402  -0.890 H032 ONF 21 
ONF H3  H3  H 0 0 N N N 195.629 175.165 164.210 5.453  -0.791 -0.891 H041 ONF 22 
ONF H4  H4  H 0 0 N N N 195.778 175.697 162.501 5.453  -0.793 0.888  H042 ONF 23 
ONF H5  H5  H 0 0 N N N 193.470 175.760 162.172 4.113  1.294  0.890  H052 ONF 24 
ONF H6  H6  H 0 0 N N N 193.146 174.533 163.443 4.113  1.295  -0.890 H051 ONF 25 
ONF H7  H7  H 0 0 N N N 193.716 176.205 165.199 2.957  -0.899 -0.891 H062 ONF 26 
ONF H8  H8  H 0 0 N N N 194.032 177.432 163.926 2.957  -0.900 0.889  H061 ONF 27 
ONF H9  H9  H 0 0 N N N 191.712 177.417 163.226 1.617  1.186  0.891  H072 ONF 28 
ONF H10 H10 H 0 0 N N N 191.349 175.996 164.264 1.616  1.188  -0.889 H071 ONF 29 
ONF H11 H11 H 0 0 N N N 191.658 177.312 166.288 0.460  -1.006 -0.891 H081 ONF 30 
ONF H12 H12 H 0 0 N N N 192.264 178.714 165.343 0.461  -1.007 0.889  H082 ONF 31 
ONF H13 H13 H 0 0 N N N 190.049 178.940 164.246 -0.880 1.079  0.891  H092 ONF 32 
ONF H14 H14 H 0 0 N N N 189.440 177.528 165.175 -0.880 1.080  -0.889 H091 ONF 33 
ONF H15 H15 H 0 0 N N N 189.459 178.706 167.223 -2.036 -1.113 -0.891 H101 ONF 34 
ONF H16 H16 H 0 0 N N N 190.596 179.954 166.607 -2.036 -1.115 0.889  H102 ONF 35 
ONF H17 H17 H 0 0 N N N 188.808 180.821 165.097 -3.376 0.971  0.891  H111 ONF 36 
ONF H18 H18 H 0 0 N N N 187.673 179.589 165.745 -3.376 0.973  -0.889 H112 ONF 37 
ONF H19 H19 H 0 0 N N N 186.809 182.030 164.648 -5.498 2.134  -0.009 H141 ONF 38 
ONF H20 H20 H 0 0 N N N 185.450 184.319 164.868 -8.169 2.275  -0.004 H151 ONF 39 
ONF H21 H21 H 0 0 N N N 185.692 185.203 167.344 -9.105 -0.170 0.009  H161 ONF 40 
ONF H22 H22 H 0 0 N N N 187.195 183.454 168.572 -7.097 -1.729 -0.001 H171 ONF 41 
ONF H23 H23 H 0 1 N N N 197.883 172.290 164.340 9.881  0.004  0.008  H1   ONF 42 
# 
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 
ONF O01 C02 DOUB N N 1  
ONF C03 C02 SING N N 2  
ONF C03 C04 SING N N 3  
ONF C02 O19 SING N N 4  
ONF C05 C04 SING N N 5  
ONF C05 C06 SING N N 6  
ONF C07 C06 SING N N 7  
ONF C07 C08 SING N N 8  
ONF C09 C08 SING N N 9  
ONF C09 C10 SING N N 10 
ONF C14 C15 SING Y N 11 
ONF C14 C13 DOUB Y N 12 
ONF C15 C16 DOUB Y N 13 
ONF C11 C10 SING N N 14 
ONF C11 C12 SING N N 15 
ONF C13 C12 SING N N 16 
ONF C13 N17 SING Y N 17 
ONF C16 N17 SING Y N 18 
ONF C12 O18 DOUB N N 19 
ONF C03 H1  SING N N 20 
ONF C03 H2  SING N N 21 
ONF C04 H3  SING N N 22 
ONF C04 H4  SING N N 23 
ONF C05 H5  SING N N 24 
ONF C05 H6  SING N N 25 
ONF C06 H7  SING N N 26 
ONF C06 H8  SING N N 27 
ONF C07 H9  SING N N 28 
ONF C07 H10 SING N N 29 
ONF C08 H11 SING N N 30 
ONF C08 H12 SING N N 31 
ONF C09 H13 SING N N 32 
ONF C09 H14 SING N N 33 
ONF C10 H15 SING N N 34 
ONF C10 H16 SING N N 35 
ONF C11 H17 SING N N 36 
ONF C11 H18 SING N N 37 
ONF C14 H19 SING N N 38 
ONF C15 H20 SING N N 39 
ONF C16 H21 SING N N 40 
ONF N17 H22 SING N N 41 
ONF O19 H23 SING N N 42 
# 
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 
ONF InChI            InChI                1.06  "InChI=1S/C15H23NO3/c17-14(13-9-8-12-16-13)10-6-4-2-1-3-5-7-11-15(18)19/h8-9,12,16H,1-7,10-11H2,(H,18,19)" 
ONF InChIKey         InChI                1.06  LRVUVJYTRUNASO-UHFFFAOYSA-N                                                                                
ONF SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCCCCCC(=O)c1[nH]ccc1"                                                                           
ONF SMILES           CACTVS               3.385 "OC(=O)CCCCCCCCCC(=O)c1[nH]ccc1"                                                                           
ONF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc([nH]c1)C(=O)CCCCCCCCCC(=O)O"                                                                         
ONF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc([nH]c1)C(=O)CCCCCCCCCC(=O)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           ONF 
_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        "11-oxidanylidene-11-(1~{H}-pyrrol-2-yl)undecanoic 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 
ONF "Create component" 2023-02-08 PDBJ 
ONF "Initial release"  2023-02-22 RCSB 
# 
