data_5HO
# 
_chem_comp.id                                    5HO 
_chem_comp.name                                  "N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 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                     2015-09-25 
_chem_comp.pdbx_modified_date                    2016-09-23 
_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                        253.685 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5HO 
_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        5DQ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5HO C4  C1  C  0 1 Y N N -3.975 8.254  5.726  3.915  -0.214 0.043  C4  5HO 1  
5HO C5  C2  C  0 1 Y N N -2.630 8.354  6.011  2.808  -1.035 -0.073 C5  5HO 2  
5HO C6  C3  C  0 1 N N N -1.001 3.627  9.069  -2.360 0.945  -0.056 C6  5HO 3  
5HO N1  N1  N  0 1 Y N N -1.933 7.340  6.544  1.592  -0.526 -0.119 N1  5HO 4  
5HO C7  C4  C  0 1 N N N -0.631 1.446  10.201 -4.826 0.474  -0.013 C7  5HO 5  
5HO C8  C5  C  0 1 N N N -1.569 0.626  11.063 -5.549 -0.769 0.563  C8  5HO 6  
5HO N2  N2  N  0 1 N N N -1.458 2.573  9.769  -3.403 0.092  -0.067 N2  5HO 7  
5HO C9  C6  C  0 1 N N N -2.922 0.939  10.574 -4.751 -1.926 -0.096 C9  5HO 8  
5HO C10 C7  C  0 1 N N N -2.847 2.402  10.206 -3.311 -1.373 -0.136 C10 5HO 9  
5HO O1  O1  O  0 1 N N N 0.162  3.730  8.712  -2.555 2.142  0.002  O1  5HO 10 
5HO C   C8  C  0 1 N N N -1.989 4.742  8.716  -0.964 0.419  -0.116 C   5HO 11 
5HO O   O2  O  0 1 N N N -2.800 5.170  9.535  -0.768 -0.778 -0.175 O   5HO 12 
5HO N   N3  N  0 1 N N N -1.843 5.186  7.435  0.080  1.272  -0.106 N   5HO 13 
5HO C1  C9  C  0 1 Y N N -2.582 6.196  6.803  1.382  0.779  -0.055 C1  5HO 14 
5HO CL  CL1 CL 0 0 N N N -4.830 9.595  5.018  5.511  -0.896 0.094  CL  5HO 15 
5HO C3  C10 C  0 1 Y N N -4.639 7.083  5.989  3.737  1.161  0.113  C3  5HO 16 
5HO C2  C11 C  0 1 Y N N -3.939 6.024  6.531  2.448  1.663  0.063  C2  5HO 17 
5HO H1  H1  H  0 1 N N N -2.120 9.282  5.798  2.941  -2.105 -0.128 H1  5HO 18 
5HO H2  H2  H  0 1 N N N -0.280 0.862  9.337  -5.197 0.699  -1.013 H2  5HO 19 
5HO H3  H3  H  0 1 N N N 0.234  1.794  10.784 -4.965 1.332  0.645  H3  5HO 20 
5HO H4  H4  H  0 1 N N N -1.357 -0.447 10.949 -5.462 -0.804 1.649  H4  5HO 21 
5HO H5  H5  H  0 1 N N N -1.467 0.910  12.121 -6.594 -0.790 0.256  H5  5HO 22 
5HO H6  H6  H  0 1 N N N -3.671 0.772  11.362 -4.802 -2.827 0.516  H6  5HO 23 
5HO H7  H7  H  0 1 N N N -3.172 0.327  9.695  -5.119 -2.124 -1.103 H7  5HO 24 
5HO H8  H8  H  0 1 N N N -3.067 3.038  11.076 -2.825 -1.671 -1.065 H8  5HO 25 
5HO H9  H9  H  0 1 N N N -3.548 2.639  9.392  -2.746 -1.750 0.717  H9  5HO 26 
5HO H10 H10 H  0 1 N N N -1.133 4.744  6.888  -0.076 2.229  -0.134 H10 5HO 27 
5HO H11 H11 H  0 1 N N N -5.694 6.991  5.775  4.585  1.824  0.204  H11 5HO 28 
5HO H12 H12 H  0 1 N N N -4.430 5.085  6.739  2.273  2.728  0.114  H12 5HO 29 
# 
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 
5HO CL  C4  SING N N 1  
5HO C4  C3  DOUB Y N 2  
5HO C4  C5  SING Y N 3  
5HO C3  C2  SING Y N 4  
5HO C5  N1  DOUB Y N 5  
5HO C2  C1  DOUB Y N 6  
5HO N1  C1  SING Y N 7  
5HO C1  N   SING N N 8  
5HO N   C   SING N N 9  
5HO O1  C6  DOUB N N 10 
5HO C   C6  SING N N 11 
5HO C   O   DOUB N N 12 
5HO C6  N2  SING N N 13 
5HO N2  C7  SING N N 14 
5HO N2  C10 SING N N 15 
5HO C7  C8  SING N N 16 
5HO C10 C9  SING N N 17 
5HO C9  C8  SING N N 18 
5HO C5  H1  SING N N 19 
5HO C7  H2  SING N N 20 
5HO C7  H3  SING N N 21 
5HO C8  H4  SING N N 22 
5HO C8  H5  SING N N 23 
5HO C9  H6  SING N N 24 
5HO C9  H7  SING N N 25 
5HO C10 H8  SING N N 26 
5HO C10 H9  SING N N 27 
5HO N   H10 SING N N 28 
5HO C3  H11 SING N N 29 
5HO C2  H12 SING N N 30 
# 
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 
5HO SMILES           ACDLabs              12.01 "c1(ccc(nc1)NC(C(N2CCCC2)=O)=O)Cl"                                                                     
5HO InChI            InChI                1.03  "InChI=1S/C11H12ClN3O2/c12-8-3-4-9(13-7-8)14-10(16)11(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14,16)" 
5HO InChIKey         InChI                1.03  LBTQVDWFWLGFOP-UHFFFAOYSA-N                                                                            
5HO SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(NC(=O)C(=O)N2CCCC2)nc1"                                                                       
5HO SMILES           CACTVS               3.385 "Clc1ccc(NC(=O)C(=O)N2CCCC2)nc1"                                                                       
5HO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1Cl)NC(=O)C(=O)N2CCCC2"                                                                       
5HO SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1Cl)NC(=O)C(=O)N2CCCC2"                                                                       
# 
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 
5HO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide"              
5HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(5-chloranylpyridin-2-yl)-2-oxidanylidene-2-pyrrolidin-1-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 
5HO "Create component" 2015-09-25 EBI  
5HO "Initial release"  2016-09-28 RCSB 
# 
