data_7TH
# 
_chem_comp.id                                    7TH 
_chem_comp.name                                  "5-nitro-2-[(3-phenylpropyl)amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-20 
_chem_comp.pdbx_modified_date                    2022-08-19 
_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                        300.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7TH 
_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        7RWE 
_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 
7TH C10 C1  C 0  1 Y N N -8.719  -11.028 -9.182  -4.793 0.744  -0.058 C10 7TH 1  
7TH C13 C2  C 0  1 Y N N -9.227  -13.303 -7.658  -7.324 -0.364 0.046  C13 7TH 2  
7TH C15 C3  C 0  1 Y N N -9.260  -10.909 -7.896  -5.431 0.592  1.159  C15 7TH 3  
7TH C17 C4  C 0  1 Y N N -13.997 -7.416  -11.450 3.145  1.710  0.005  C17 7TH 4  
7TH C02 C5  C 0  1 N N N -12.997 -9.742  -14.904 1.923  -2.359 0.039  C02 7TH 5  
7TH C04 C6  C 0  1 Y N N -13.304 -8.922  -13.632 2.346  -0.948 0.023  C04 7TH 6  
7TH C05 C7  C 0  1 Y N N -12.476 -8.920  -12.545 1.387  0.078  0.035  C05 7TH 7  
7TH C07 C8  C 0  1 N N N -10.625 -10.086 -11.370 -0.965 0.834  -0.052 C07 7TH 8  
7TH C08 C9  C 0  1 N N N -9.101  -9.793  -11.453 -2.368 0.228  0.005  C08 7TH 9  
7TH C09 C10 C 0  1 N N N -8.428  -9.763  -10.029 -3.410 1.341  -0.113 C09 7TH 10 
7TH C11 C11 C 0  1 Y N N -8.434  -12.287 -9.697  -5.419 0.342  -1.222 C11 7TH 11 
7TH C12 C12 C 0  1 Y N N -8.685  -13.429 -8.943  -6.685 -0.211 -1.171 C12 7TH 12 
7TH C14 C13 C 0  1 Y N N -9.511  -12.044 -7.144  -6.699 0.043  1.210  C14 7TH 13 
7TH C16 C14 C 0  1 Y N N -12.817 -8.151  -11.433 1.799  1.404  0.020  C16 7TH 14 
7TH C18 C15 C 0  1 Y N N -14.813 -7.431  -12.542 4.094  0.700  -0.001 C18 7TH 15 
7TH C19 C16 C 0  1 Y N N -14.474 -8.196  -13.652 3.705  -0.621 0.007  C19 7TH 16 
7TH N06 N1  N 0  1 N N N -11.273 -9.686  -12.576 0.034  -0.232 0.062  N06 7TH 17 
7TH N20 N2  N 1  1 N N N -16.017 -6.702  -12.585 5.534  1.043  -0.018 N20 7TH 18 
7TH O01 O1  O 0  1 N N N -12.024 -10.574 -14.927 2.840  -3.339 -0.079 O01 7TH 19 
7TH O03 O2  O 0  1 N N N -13.775 -9.548  -15.897 0.746  -2.639 0.159  O03 7TH 20 
7TH O21 O3  O 0  1 N N N -16.341 -5.867  -11.542 5.881  2.211  -0.026 O21 7TH 21 
7TH O22 O4  O -1 1 N N N -16.790 -6.838  -13.570 6.371  0.158  -0.023 O22 7TH 22 
7TH H1  H1  H 0  1 N N N -9.424  -14.185 -7.066  -8.314 -0.792 0.086  H1  7TH 23 
7TH H2  H2  H 0  1 N N N -9.481  -9.933  -7.491  -4.939 0.901  2.069  H2  7TH 24 
7TH H3  H3  H 0  1 N N N -14.271 -6.826  -10.588 3.460  2.743  -0.006 H3  7TH 25 
7TH H4  H4  H 0  1 N N N -11.056 -9.529  -10.525 -0.832 1.357  -1.000 H4  7TH 26 
7TH H5  H5  H 0  1 N N N -10.779 -11.164 -11.216 -0.839 1.538  0.771  H5  7TH 27 
7TH H6  H6  H 0  1 N N N -8.621  -10.577 -12.056 -2.493 -0.476 -0.818 H6  7TH 28 
7TH H7  H7  H 0  1 N N N -8.953  -8.816  -11.937 -2.500 -0.294 0.953  H7  7TH 29 
7TH H8  H8  H 0  1 N N N -7.339  -9.674  -10.160 -3.278 1.863  -1.061 H8  7TH 30 
7TH H9  H9  H 0  1 N N N -8.805  -8.885  -9.484  -3.285 2.045  0.709  H9  7TH 31 
7TH H10 H10 H 0  1 N N N -8.015  -12.379 -10.688 -4.921 0.461  -2.173 H10 7TH 32 
7TH H11 H11 H 0  1 N N N -8.463  -14.406 -9.346  -7.175 -0.525 -2.080 H11 7TH 33 
7TH H12 H12 H 0  1 N N N -9.930  -11.950 -6.153  -7.198 -0.075 2.161  H12 7TH 34 
7TH H13 H13 H 0  1 N N N -12.171 -8.127  -10.568 1.066  2.197  0.021  H13 7TH 35 
7TH H14 H14 H 0  1 N N N -15.119 -8.221  -14.518 4.449  -1.404 -0.002 H14 7TH 36 
7TH H15 H15 H 0  1 N N N -11.483 -10.525 -13.077 -0.251 -1.155 0.155  H15 7TH 37 
7TH H16 H16 H 0  1 N N N -11.990 -10.999 -15.776 2.514  -4.249 -0.064 H16 7TH 38 
# 
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 
7TH O03 C02 DOUB N N 1  
7TH O01 C02 SING N N 2  
7TH C02 C04 SING N N 3  
7TH C19 C04 DOUB Y N 4  
7TH C19 C18 SING Y N 5  
7TH C04 C05 SING Y N 6  
7TH O22 N20 SING N N 7  
7TH N20 C18 SING N N 8  
7TH N20 O21 DOUB N N 9  
7TH N06 C05 SING N N 10 
7TH N06 C07 SING N N 11 
7TH C05 C16 DOUB Y N 12 
7TH C18 C17 DOUB Y N 13 
7TH C08 C07 SING N N 14 
7TH C08 C09 SING N N 15 
7TH C17 C16 SING Y N 16 
7TH C09 C10 SING N N 17 
7TH C11 C10 DOUB Y N 18 
7TH C11 C12 SING Y N 19 
7TH C10 C15 SING Y N 20 
7TH C12 C13 DOUB Y N 21 
7TH C15 C14 DOUB Y N 22 
7TH C13 C14 SING Y N 23 
7TH C13 H1  SING N N 24 
7TH C15 H2  SING N N 25 
7TH C17 H3  SING N N 26 
7TH C07 H4  SING N N 27 
7TH C07 H5  SING N N 28 
7TH C08 H6  SING N N 29 
7TH C08 H7  SING N N 30 
7TH C09 H8  SING N N 31 
7TH C09 H9  SING N N 32 
7TH C11 H10 SING N N 33 
7TH C12 H11 SING N N 34 
7TH C14 H12 SING N N 35 
7TH C16 H13 SING N N 36 
7TH C19 H14 SING N N 37 
7TH N06 H15 SING N N 38 
7TH O01 H16 SING N N 39 
# 
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 
7TH SMILES           ACDLabs              12.01 "[O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(=O)O"                                                                                 
7TH InChI            InChI                1.03  "InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)" 
7TH InChIKey         InChI                1.03  WBSMIPAMAXNXFS-UHFFFAOYSA-N                                                                                                  
7TH SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O"                                                                                   
7TH SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O"                                                                                   
7TH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=O)[O-]"                                                                                 
7TH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=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 
7TH "SYSTEMATIC NAME" ACDLabs              12.01 "5-nitro-2-[(3-phenylpropyl)amino]benzoic acid" 
7TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-nitro-2-(3-phenylpropylamino)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 
7TH "Create component" 2021-08-20 RCSB 
7TH "Initial release"  2022-08-24 RCSB 
# 
