data_NXT
# 
_chem_comp.id                                    NXT 
_chem_comp.name                                  "4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-07 
_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                        166.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NXT 
_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        6TUH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
NXT C7  C1  C 0 1 N N N N N N -47.523 13.888 28.656 -0.817 -1.563 -0.028 C7  NXT 1  
NXT C6  C2  C 0 1 N N N N N N -47.520 13.671 30.148 -2.294 -1.580 0.390  C6  NXT 2  
NXT C5  C3  C 0 1 N N N N N N -47.471 14.960 30.961 -3.061 -0.526 -0.414 C5  NXT 3  
NXT C4  C4  C 0 1 N N N N N N -48.522 15.959 30.515 -2.637 0.876  0.040  C4  NXT 4  
NXT C8  C5  C 0 1 Y N N N N N -48.121 15.131 28.144 -0.333 -0.139 0.001  C8  NXT 5  
NXT C3  C6  C 0 1 Y N N N N N -48.545 16.066 29.030 -1.128 0.945  0.032  C3  NXT 6  
NXT O2  O1  O 0 1 Y N N N N N -49.090 17.142 28.374 -0.362 2.043  0.054  O2  NXT 7  
NXT C2  C7  C 0 1 Y N N N N N -49.028 16.859 27.037 0.937  1.719  0.036  C2  NXT 8  
NXT C1  C8  C 0 1 Y N N N N N -48.459 15.650 26.822 1.043  0.356  0.002  C1  NXT 9  
NXT C   C9  C 0 1 N N N N N N -48.312 15.008 25.491 2.279  -0.443 -0.026 C   NXT 10 
NXT O1  O2  O 0 1 N N N N N N -48.928 15.398 24.508 2.218  -1.656 -0.054 O1  NXT 11 
NXT O   O3  O 0 1 N N N N N N -47.482 14.008 25.453 3.478  0.171  -0.021 O   NXT 12 
NXT H1  H1  H 0 1 N N N N N N -48.072 13.049 28.204 -0.232 -2.164 0.667  H1  NXT 13 
NXT H2  H2  H 0 1 N N N N N N -46.476 13.865 28.319 -0.716 -1.965 -1.036 H2  NXT 14 
NXT H3  H3  H 0 1 N N N N N N -48.435 13.125 30.420 -2.716 -2.566 0.193  H3  NXT 15 
NXT H4  H4  H 0 1 N N N N N N -46.640 13.064 30.408 -2.373 -1.355 1.453  H4  NXT 16 
NXT H5  H5  H 0 1 N N N N N N -47.640 14.717 32.020 -2.839 -0.647 -1.475 H5  NXT 17 
NXT H6  H6  H 0 1 N N N N N N -46.477 15.416 30.843 -4.131 -0.653 -0.251 H6  NXT 18 
NXT H7  H7  H 0 1 N N N N N N -48.290 16.944 30.945 -3.042 1.620  -0.646 H7  NXT 19 
NXT H8  H8  H 0 1 N N N N N N -49.509 15.628 30.869 -3.011 1.063  1.046  H8  NXT 20 
NXT H9  H9  H 0 1 N N N N N N -49.386 17.514 26.256 1.761  2.417  0.047  H9  NXT 21 
NXT H10 H10 H 0 1 N N N N N N -47.447 13.659 24.570 4.262  -0.395 -0.040 H10 NXT 22 
# 
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 
NXT O1 C   DOUB N N 1  
NXT O  C   SING N N 2  
NXT C  C1  SING N N 3  
NXT C1 C2  DOUB Y N 4  
NXT C1 C8  SING Y N 5  
NXT C2 O2  SING Y N 6  
NXT C8 C7  SING N N 7  
NXT C8 C3  DOUB Y N 8  
NXT O2 C3  SING Y N 9  
NXT C7 C6  SING N N 10 
NXT C3 C4  SING N N 11 
NXT C6 C5  SING N N 12 
NXT C4 C5  SING N N 13 
NXT C7 H1  SING N N 14 
NXT C7 H2  SING N N 15 
NXT C6 H3  SING N N 16 
NXT C6 H4  SING N N 17 
NXT C5 H5  SING N N 18 
NXT C5 H6  SING N N 19 
NXT C4 H7  SING N N 20 
NXT C4 H8  SING N N 21 
NXT C2 H9  SING N N 22 
NXT O  H10 SING N N 23 
# 
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 
NXT InChI            InChI                1.03  "InChI=1S/C9H10O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)" 
NXT InChIKey         InChI                1.03  QQPMDRGNNFKVEL-UHFFFAOYSA-N                                            
NXT SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1coc2CCCCc12"                                                  
NXT SMILES           CACTVS               3.385 "OC(=O)c1coc2CCCCc12"                                                  
NXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c2c(o1)CCCC2)C(=O)O"                                              
NXT SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c2c(o1)CCCC2)C(=O)O"                                              
# 
_pdbx_chem_comp_identifier.comp_id           NXT 
_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        "4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic 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 
NXT "Create component" 2020-01-07 PDBE 
NXT "Initial release"  2020-11-25 RCSB 
NXT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NXT 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
