data_N1I
# 
_chem_comp.id                                    N1I 
_chem_comp.name                                  "3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 Cl2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        287.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N1I 
_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        7FWH 
_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 
N1I C10  C1  C  0 1 Y N N 6.565 7.435 23.402 -2.848 -1.481 0.039  C10  N1I 1  
N1I C11  C2  C  0 1 N N N 7.745 7.575 16.779 3.644  0.284  0.757  C11  N1I 2  
N1I C15  C3  C  0 1 N N N 7.691 6.105 16.412 4.305  0.038  -0.601 C15  N1I 3  
N1I C16  C4  C  0 1 N N N 6.593 5.803 15.452 5.722  -0.430 -0.393 C16  N1I 4  
N1I C1   C5  C  0 1 Y N N 5.855 7.658 19.744 0.176  0.740  0.289  C1   N1I 5  
N1I C2   C6  C  0 1 Y N N 5.659 7.446 21.202 -1.230 0.290  0.138  C2   N1I 6  
N1I N3   N1  N  0 1 Y N N 7.046 7.569 19.174 1.233  -0.027 0.470  N3   N1I 7  
N1I N4   N2  N  0 1 Y N N 4.911 7.849 18.833 0.620  2.005  0.263  N4   N1I 8  
N1I C5   C7  C  0 1 Y N N 4.447 6.983 21.678 -2.246 1.225  -0.048 C5   N1I 9  
N1I C6   C8  C  0 1 Y N N 6.711 7.677 22.037 -1.538 -1.067 0.181  C6   N1I 10 
N1I N7   N3  N  0 1 Y N N 6.773 7.701 17.838 2.266  0.739  0.555  N7   N1I 11 
N1I N8   N4  N  0 1 Y N N 5.494 7.926 17.613 1.898  1.966  0.430  N8   N1I 12 
N1I C9   C9  C  0 1 Y N N 4.301 6.754 23.020 -3.554 0.801  -0.189 C9   N1I 13 
N1I C12  C10 C  0 1 Y N N 5.323 6.959 23.923 -3.855 -0.549 -0.145 C12  N1I 14 
N1I CL13 CL1 CL 0 0 N N N 2.776 6.195 23.666 -4.821 1.965  -0.420 CL13 N1I 15 
N1I CL14 CL2 CL 0 0 N N N 7.883 7.682 24.476 -3.233 -3.174 0.085  CL14 N1I 16 
N1I O17  O1  O  0 1 N N N 6.343 4.635 15.183 6.159  -0.554 0.727  O17  N1I 17 
N1I O18  O2  O  0 1 N N N 5.947 6.716 14.891 6.499  -0.709 -1.451 O18  N1I 18 
N1I H22  H2  H  0 1 N N N 7.471 8.204 15.919 3.640  -0.642 1.332  H22  N1I 19 
N1I H21  H3  H  0 1 N N N 8.748 7.854 17.133 4.202  1.046  1.300  H21  N1I 20 
N1I H25  H4  H  0 1 N N N 8.650 5.819 15.955 3.747  -0.724 -1.144 H25  N1I 21 
N1I H24  H5  H  0 1 N N N 7.532 5.517 17.328 4.309  0.964  -1.176 H24  N1I 22 
N1I H19  H6  H  0 1 N N N 3.626 6.804 21.000 -2.012 2.279  -0.082 H19  N1I 23 
N1I H20  H7  H  0 1 N N N 7.648 8.044 21.645 -0.753 -1.796 0.325  H20  N1I 24 
N1I H23  H9  H  0 1 N N N 5.190 6.768 24.978 -4.878 -0.876 -0.256 H23  N1I 25 
N1I H5   H12 H  0 1 N N N 5.312 6.335 14.296 7.401  -1.006 -1.267 H5   N1I 26 
# 
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 
N1I C1   C2  SING N N 1  
N1I C1   N3  DOUB Y N 2  
N1I C1   N4  SING Y N 3  
N1I C2   C5  DOUB Y N 4  
N1I C2   C6  SING Y N 5  
N1I N3   N7  SING Y N 6  
N1I N4   N8  DOUB Y N 7  
N1I N7   N8  SING Y N 8  
N1I C5   C9  SING Y N 9  
N1I C6   C10 DOUB Y N 10 
N1I N7   C11 SING N N 11 
N1I C9   C12 DOUB Y N 12 
N1I C10  C12 SING Y N 13 
N1I C11  C15 SING N N 14 
N1I C15  C16 SING N N 15 
N1I C16  O17 DOUB N N 16 
N1I C16  O18 SING N N 17 
N1I C11  H22 SING N N 18 
N1I C11  H21 SING N N 19 
N1I C15  H25 SING N N 20 
N1I C15  H24 SING N N 21 
N1I C5   H19 SING N N 22 
N1I C6   H20 SING N N 23 
N1I C12  H23 SING N N 24 
N1I O18  H5  SING N N 25 
N1I CL14 C10 SING N N 26 
N1I CL13 C9  SING N N 27 
# 
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 
N1I SMILES           ACDLabs              12.01 "OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1"                                                              
N1I InChI            InChI                1.06  "InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18)" 
N1I InChIKey         InChI                1.06  YMGWXPAFPWBSIZ-UHFFFAOYSA-N                                                                      
N1I SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2"                                                              
N1I SMILES           CACTVS               3.385 "OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2"                                                              
N1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=O)O"                                                              
N1I SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=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 
N1I "SYSTEMATIC NAME" ACDLabs              12.01 "3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid"            
N1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[5-[3,5-bis(chloranyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanoic 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 
N1I "Create component" 2023-05-05 RCSB 
N1I "Initial release"  2023-06-14 RCSB 
# 
