data_OE6
# 
_chem_comp.id                                    OE6 
_chem_comp.name                                  "N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-17 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        286.716 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OE6 
_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        7GFL 
_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.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 
OE6 N1  N1  N  0 1 Y N N N N N 7.309  -0.412 19.578 -2.200 0.044  -0.055 N1  OE6 1  
OE6 N3  N2  N  0 1 Y N N N N N 7.039  0.361  17.611 -3.208 -1.459 -1.299 N3  OE6 2  
OE6 C4  C1  C  0 1 Y N N N N N 10.886 -0.795 22.826 2.523  1.063  0.134  C4  OE6 3  
OE6 C5  C2  C  0 1 N N N N N N 9.458  -1.186 22.526 1.198  1.472  0.724  C5  OE6 4  
OE6 C6  C3  C  0 1 N N N N N N 8.891  -0.372 21.380 0.100  0.633  0.123  C6  OE6 5  
OE6 C7  C4  C  0 1 Y N N N N N 6.024  0.823  18.425 -4.167 -0.852 -0.571 C7  OE6 6  
OE6 C8  C5  C  0 1 Y N N N N N 4.950  1.668  18.163 -5.557 -1.012 -0.496 C8  OE6 7  
OE6 C10 C6  C  0 1 Y N N N N N 4.261  1.440  20.474 -5.671 0.733  1.137  C10 OE6 8  
OE6 C13 C7  C  0 1 Y N N N N N 11.921 -1.294 22.043 3.267  0.064  0.733  C13 OE6 9  
OE6 O   O1  O  0 1 N N N N N N 9.260  0.778  21.166 0.366  -0.213 -0.703 O   OE6 10 
OE6 C3  C8  C  0 1 Y N N N N N 11.187 0.084  23.858 2.991  1.683  -1.009 C3  OE6 11 
OE6 C2  C9  C  0 1 Y N N N N N 12.491 0.487  24.086 4.206  1.308  -1.552 C2  OE6 12 
OE6 C1  C10 C  0 1 Y N N N N N 13.521 0.007  23.289 4.953  0.312  -0.951 C1  OE6 13 
OE6 C   C11 C  0 1 Y N N N N N 13.218 -0.902 22.296 4.480  -0.315 0.188  C   OE6 14 
OE6 CL  CL1 CL 0 0 N N N N N N 14.509 -1.644 21.397 5.415  -1.570 0.939  CL  OE6 15 
OE6 N   N3  N  0 1 N N N N N N 7.974  -1.012 20.632 -1.179 0.824  0.504  N   OE6 16 
OE6 C12 C12 C  0 1 Y N N N N N 6.200  0.300  19.704 -3.543 0.120  0.230  C12 OE6 17 
OE6 N2  N4  N  0 1 Y N N N N N 7.813  -0.408 18.314 -2.054 -0.964 -1.020 N2  OE6 18 
OE6 C11 C13 C  0 1 Y N N N N N 5.322  0.588  20.739 -4.306 0.910  1.083  C11 OE6 19 
OE6 C9  C14 C  0 1 Y N N N N N 4.073  1.972  19.200 -6.287 -0.234 0.354  C9  OE6 20 
OE6 H1  H1  H  0 1 N N N N N N 8.845  -1.017 23.423 1.219  1.323  1.804  H1  OE6 21 
OE6 H2  H2  H  0 1 N N N N N N 9.428  -2.252 22.257 1.012  2.524  0.506  H2  OE6 22 
OE6 H3  H3  H  0 1 N N N N N N 4.800  2.079  17.176 -6.050 -1.750 -1.112 H3  OE6 23 
OE6 H4  H4  H  0 1 N N N N N N 3.571  1.695  21.265 -6.265 1.345  1.799  H4  OE6 24 
OE6 H5  H5  H  0 1 N N N N N N 11.710 -1.985 21.241 2.901  -0.420 1.626  H5  OE6 25 
OE6 H6  H6  H  0 1 N N N N N N 10.395 0.457  24.490 2.407  2.461  -1.479 H6  OE6 26 
OE6 H7  H7  H  0 1 N N N N N N 12.708 1.178  24.887 4.571  1.792  -2.445 H7  OE6 27 
OE6 H8  H8  H  0 1 N N N N N N 14.538 0.338  23.443 5.902  0.019  -1.375 H8  OE6 28 
OE6 H9  H9  H  0 1 N N N N N N 7.763  -1.965 20.848 -1.393 1.501  1.165  H9  OE6 29 
OE6 H10 H10 H  0 1 N N N N N N 5.461  0.161  21.721 -3.831 1.658  1.700  H10 OE6 30 
OE6 H11 H11 H  0 1 N N N N N N 3.236  2.629  19.015 -7.358 -0.362 0.407  H11 OE6 31 
# 
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 
OE6 N3  N2  DOUB Y N 1  
OE6 N3  C7  SING Y N 2  
OE6 C8  C7  DOUB Y N 3  
OE6 C8  C9  SING Y N 4  
OE6 N2  N1  SING Y N 5  
OE6 C7  C12 SING Y N 6  
OE6 C9  C10 DOUB Y N 7  
OE6 N1  C12 SING Y N 8  
OE6 N1  N   SING N N 9  
OE6 C12 C11 DOUB Y N 10 
OE6 C10 C11 SING Y N 11 
OE6 N   C6  SING N N 12 
OE6 O   C6  DOUB N N 13 
OE6 C6  C5  SING N N 14 
OE6 CL  C   SING N N 15 
OE6 C13 C   DOUB Y N 16 
OE6 C13 C4  SING Y N 17 
OE6 C   C1  SING Y N 18 
OE6 C5  C4  SING N N 19 
OE6 C4  C3  DOUB Y N 20 
OE6 C1  C2  DOUB Y N 21 
OE6 C3  C2  SING Y N 22 
OE6 C5  H1  SING N N 23 
OE6 C5  H2  SING N N 24 
OE6 C8  H3  SING N N 25 
OE6 C10 H4  SING N N 26 
OE6 C13 H5  SING N N 27 
OE6 C3  H6  SING N N 28 
OE6 C2  H7  SING N N 29 
OE6 C1  H8  SING N N 30 
OE6 N   H9  SING N N 31 
OE6 C11 H10 SING N N 32 
OE6 C9  H11 SING N N 33 
# 
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 
OE6 SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nn1nnc2ccccc21"                                                                      
OE6 InChI            InChI                1.06  "InChI=1S/C14H11ClN4O/c15-11-5-3-4-10(8-11)9-14(20)17-19-13-7-2-1-6-12(13)16-18-19/h1-8H,9H2,(H,17,20)" 
OE6 InChIKey         InChI                1.06  OYXJREXTFZDGLT-UHFFFAOYSA-N                                                                             
OE6 SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(CC(=O)Nn2nnc3ccccc23)c1"                                                                      
OE6 SMILES           CACTVS               3.385 "Clc1cccc(CC(=O)Nn2nnc3ccccc23)c1"                                                                      
OE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl"                                                                    
OE6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl"                                                                    
# 
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 
OE6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide"  
OE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(benzotriazol-1-yl)-2-(3-chlorophenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OE6 "Create component" 2023-08-17 RCSB 
OE6 "Initial release"  2023-11-08 RCSB 
# 
