data_OHC
# 
_chem_comp.id                                    OHC 
_chem_comp.name                                  "2-[3-(acetamidomethyl)-5-chlorophenyl]-N-(4-methylpyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 Cl N3 O2" 
_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                        331.797 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHC 
_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        7GFP 
_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 
OHC N1  N1  N  0 1 N N N N N N 8.046  -0.745 20.426 3.020  0.436  1.070  N1  OHC 1  
OHC C4  C1  C  0 1 Y N N N N N 13.792 0.126  22.490 -2.858 -1.354 -0.422 C4  OHC 2  
OHC C5  C2  C  0 1 Y N N N N N 13.437 -1.025 21.815 -2.001 -2.283 0.140  C5  OHC 3  
OHC C6  C3  C  0 1 Y N N N N N 12.129 -1.460 21.755 -0.862 -1.860 0.803  C6  OHC 4  
OHC C7  C4  C  0 1 Y N N N N N 11.142 -0.737 22.412 -0.582 -0.510 0.903  C7  OHC 5  
OHC C8  C5  C  0 1 N N N N N N 9.681  -1.049 22.173 0.659  -0.050 1.624  C8  OHC 6  
OHC C10 C6  C  0 1 Y N N N N N 7.271  -0.082 19.450 4.109  0.408  0.192  C10 OHC 7  
OHC C13 C7  C  0 1 Y N N N N N 5.456  1.352  18.851 6.260  1.177  -0.498 C13 OHC 8  
OHC C15 C8  C  0 1 N N N N N N 5.752  0.816  21.292 5.244  2.191  1.569  C15 OHC 9  
OHC O1  O1  O  0 1 N N N N N N 9.623  0.854  20.707 1.628  -0.239 -0.520 O1  OHC 10 
OHC C9  C9  C  0 1 N N N N N N 9.125  -0.217 21.033 1.803  0.042  0.647  C9  OHC 11 
OHC C14 C10 C  0 1 Y N N N N N 6.152  0.675  19.845 5.206  1.242  0.399  C14 OHC 12 
OHC C12 C11 C  0 1 Y N N N N N 5.887  1.274  17.542 6.190  0.295  -1.560 C12 OHC 13 
OHC N2  N2  N  0 1 Y N N N N N 6.954  0.564  17.155 5.142  -0.489 -1.722 N2  OHC 14 
OHC C11 C12 C  0 1 Y N N N N N 7.621  -0.107 18.101 4.115  -0.456 -0.895 C11 OHC 15 
OHC CL  CL1 CL 0 0 N N N N N N 14.675 -1.965 21.039 -2.354 -3.978 0.015  CL  OHC 16 
OHC C16 C13 C  0 1 Y N N N N N 11.506 0.380  23.156 -1.439 0.417  0.340  C16 OHC 17 
OHC C3  C14 C  0 1 Y N N N N N 12.818 0.841  23.176 -2.577 -0.004 -0.321 C3  OHC 18 
OHC C2  C15 C  0 1 N N N N N N 13.191 2.075  23.964 -3.508 1.007  -0.939 C2  OHC 19 
OHC N   N3  N  0 1 N N N N N N 12.835 3.368  23.390 -4.525 1.397  0.041  N   OHC 20 
OHC C1  C16 C  0 1 N N N N N N 11.654 3.869  23.013 -5.471 2.297  -0.292 C1  OHC 21 
OHC O   O2  O  0 1 N N N N N N 10.781 3.171  22.495 -5.480 2.785  -1.402 O   OHC 22 
OHC C   C17 C  0 1 N N N N N N 11.449 5.335  23.257 -6.517 2.698  0.716  C   OHC 23 
OHC H1  H1  H  0 1 N N N N N N 7.774  -1.672 20.685 3.142  0.735  1.985  H1  OHC 24 
OHC H2  H2  H  0 1 N N N N N N 14.817 0.467  22.485 -3.745 -1.683 -0.943 H2  OHC 25 
OHC H3  H3  H  0 1 N N N N N N 11.875 -2.353 21.203 -0.193 -2.585 1.242  H3  OHC 26 
OHC H4  H4  H  0 1 N N N N N N 9.112  -0.830 23.089 0.479  0.930  2.066  H4  OHC 27 
OHC H5  H5  H  0 1 N N N N N N 9.577  -2.115 21.924 0.908  -0.763 2.410  H5  OHC 28 
OHC H6  H6  H  0 1 N N N N N N 4.583  1.936  19.101 7.126  1.809  -0.368 H6  OHC 29 
OHC H7  H7  H  0 1 N N N N N N 5.032  0.026  21.553 5.697  1.693  2.426  H7  OHC 30 
OHC H8  H8  H  0 1 N N N N N N 6.644  0.724  21.929 5.833  3.069  1.305  H8  OHC 31 
OHC H9  H9  H  0 1 N N N N N N 5.288  1.801  21.450 4.229  2.497  1.822  H9  OHC 32 
OHC H10 H10 H  0 1 N N N N N N 5.333  1.815  16.789 7.009  0.241  -2.262 H10 OHC 33 
OHC H11 H11 H  0 1 N N N N N N 8.475  -0.698 17.804 3.271  -1.107 -1.066 H11 OHC 34 
OHC H12 H12 H  0 1 N N N N N N 10.754 0.901  23.730 -1.219 1.472  0.419  H12 OHC 35 
OHC H13 H13 H  0 1 N N N N N N 12.699 2.002  24.945 -2.939 1.887  -1.242 H13 OHC 36 
OHC H14 H14 H  0 1 N N N N N N 14.283 2.063  24.100 -3.992 0.570  -1.812 H14 OHC 37 
OHC H15 H15 H  0 1 N N N N N N 13.609 3.987  23.255 -4.518 1.007  0.929  H15 OHC 38 
OHC H16 H16 H  0 1 N N N N N N 10.448 5.629  22.908 -6.349 2.159  1.648  H16 OHC 39 
OHC H17 H17 H  0 1 N N N N N N 11.538 5.543  24.333 -6.453 3.771  0.899  H17 OHC 40 
OHC H18 H18 H  0 1 N N N N N N 12.211 5.908  22.708 -7.507 2.454  0.329  H18 OHC 41 
# 
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 
OHC N2  C12 DOUB Y N 1  
OHC N2  C11 SING Y N 2  
OHC C12 C13 SING Y N 3  
OHC C11 C10 DOUB Y N 4  
OHC C13 C14 DOUB Y N 5  
OHC C10 C14 SING Y N 6  
OHC C10 N1  SING N N 7  
OHC C14 C15 SING N N 8  
OHC N1  C9  SING N N 9  
OHC O1  C9  DOUB N N 10 
OHC C9  C8  SING N N 11 
OHC CL  C5  SING N N 12 
OHC C6  C5  DOUB Y N 13 
OHC C6  C7  SING Y N 14 
OHC C5  C4  SING Y N 15 
OHC C8  C7  SING N N 16 
OHC C7  C16 DOUB Y N 17 
OHC C4  C3  DOUB Y N 18 
OHC O   C1  DOUB N N 19 
OHC C1  C   SING N N 20 
OHC C1  N   SING N N 21 
OHC C16 C3  SING Y N 22 
OHC C3  C2  SING N N 23 
OHC N   C2  SING N N 24 
OHC N1  H1  SING N N 25 
OHC C4  H2  SING N N 26 
OHC C6  H3  SING N N 27 
OHC C8  H4  SING N N 28 
OHC C8  H5  SING N N 29 
OHC C13 H6  SING N N 30 
OHC C15 H7  SING N N 31 
OHC C15 H8  SING N N 32 
OHC C15 H9  SING N N 33 
OHC C12 H10 SING N N 34 
OHC C11 H11 SING N N 35 
OHC C16 H12 SING N N 36 
OHC C2  H13 SING N N 37 
OHC C2  H14 SING N N 38 
OHC N   H15 SING N N 39 
OHC C   H16 SING N N 40 
OHC C   H17 SING N N 41 
OHC C   H18 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 
OHC SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)Cc1cc(CNC(C)=O)cc(Cl)c1"                                                                                           
OHC InChI            InChI                1.06  "InChI=1S/C17H18ClN3O2/c1-11-3-4-19-10-16(11)21-17(23)8-13-5-14(7-15(18)6-13)9-20-12(2)22/h3-7,10H,8-9H2,1-2H3,(H,20,22)(H,21,23)" 
OHC InChIKey         InChI                1.06  XDVRTJWPDGZLAS-UHFFFAOYSA-N                                                                                                        
OHC SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1"                                                                                           
OHC SMILES           CACTVS               3.385 "CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1"                                                                                           
OHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)CNC(=O)C"                                                                                           
OHC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)CNC(=O)C"                                                                                           
# 
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 
OHC "SYSTEMATIC NAME" ACDLabs              12.01 "2-[3-(acetamidomethyl)-5-chlorophenyl]-N-(4-methylpyridin-3-yl)acetamide"         
OHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-(acetamidomethyl)-5-chloranyl-phenyl]-~{N}-(4-methylpyridin-3-yl)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 
OHC "Create component" 2023-08-17 RCSB 
OHC "Initial release"  2023-11-08 RCSB 
# 
