data_GW1
# 
_chem_comp.id                                    GW1 
_chem_comp.name                                  "(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-01 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        227.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GW1 
_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        5QI9 
_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 
GW1 N1  N1  N  0 1 Y N N 13.229 43.745 29.658 1.867  -1.390 -0.198 N1  GW1 1  
GW1 N3  N2  N  0 1 N N N 15.940 41.438 29.543 -1.316 -0.564 0.333  N3  GW1 2  
GW1 C4  C1  C  0 1 Y N N 13.819 44.923 31.361 2.928  0.368  -0.787 C4  GW1 3  
GW1 C5  C2  C  0 1 N N N 14.653 41.719 29.858 -0.154 -0.428 1.001  C5  GW1 4  
GW1 C6  C3  C  0 1 N N N 17.001 42.443 29.386 -2.599 -0.531 1.049  C6  GW1 5  
GW1 C7  C4  C  0 1 N N N 17.633 42.356 28.006 -3.499 0.526  0.400  C7  GW1 6  
GW1 C8  C5  C  0 1 N N N 18.099 40.942 27.690 -3.622 0.235  -1.098 C8  GW1 7  
GW1 C10 C6  C  0 1 N N N 16.417 40.070 29.302 -1.325 -0.741 -1.125 C10 GW1 8  
GW1 C1  C7  C  0 1 N N N 12.482 43.421 28.451 1.539  -2.807 -0.025 C1  GW1 9  
GW1 C2  C8  C  0 1 Y N N 14.213 43.038 30.267 1.114  -0.345 0.261  C2  GW1 10 
GW1 C3  C9  C  0 1 Y N N 14.581 43.790 31.385 1.786  0.808  -0.112 C3  GW1 11 
GW1 N2  N3  N  0 1 Y N N 12.992 44.911 30.314 2.909  -0.940 -0.799 N2  GW1 12 
GW1 CL1 CL1 CL 0 0 N N N 15.806 43.344 32.517 1.311  2.449  0.196  CL1 GW1 13 
GW1 O1  O1  O  0 1 N N N 13.793 40.826 29.854 -0.153 -0.374 2.216  O1  GW1 14 
GW1 C9  C10 C  0 1 N N N 16.957 39.956 27.894 -2.239 0.312  -1.749 C9  GW1 15 
GW1 H1  H1  H  0 1 N N N 13.878 45.719 32.089 3.691  0.997  -1.223 H1  GW1 16 
GW1 H2  H2  H  0 1 N N N 17.775 42.271 30.148 -3.078 -1.508 0.985  H2  GW1 17 
GW1 H3  H3  H  0 1 N N N 16.570 43.446 29.522 -2.427 -0.275 2.094  H3  GW1 18 
GW1 H4  H4  H  0 1 N N N 18.498 43.034 27.967 -4.487 0.494  0.859  H4  GW1 19 
GW1 H5  H5  H  0 1 N N N 16.892 42.664 27.254 -3.062 1.514  0.544  H5  GW1 20 
GW1 H6  H6  H  0 1 N N N 18.932 40.676 28.357 -4.035 -0.763 -1.239 H6  GW1 21 
GW1 H7  H7  H  0 1 N N N 18.437 40.896 26.644 -4.282 0.970  -1.559 H7  GW1 22 
GW1 H8  H8  H  0 1 N N N 15.583 39.364 29.431 -0.314 -0.622 -1.515 H8  GW1 23 
GW1 H9  H9  H  0 1 N N N 17.215 39.830 30.020 -1.696 -1.737 -1.370 H9  GW1 24 
GW1 H10 H10 H  0 1 N N N 11.776 44.234 28.227 0.860  -3.122 -0.817 H10 GW1 25 
GW1 H11 H11 H  0 1 N N N 13.180 43.299 27.610 2.452  -3.400 -0.072 H11 GW1 26 
GW1 H12 H12 H  0 1 N N N 11.926 42.485 28.605 1.061  -2.954 0.944  H12 GW1 27 
GW1 H13 H13 H  0 1 N N N 16.153 40.177 27.177 -2.331 0.128  -2.820 H13 GW1 28 
GW1 H14 H14 H  0 1 N N N 17.325 38.933 27.727 -1.814 1.302  -1.585 H14 GW1 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 
GW1 C8  C9  SING N N 1  
GW1 C8  C7  SING N N 2  
GW1 C9  C10 SING N N 3  
GW1 C7  C6  SING N N 4  
GW1 C1  N1  SING N N 5  
GW1 C10 N3  SING N N 6  
GW1 C6  N3  SING N N 7  
GW1 N3  C5  SING N N 8  
GW1 N1  C2  SING Y N 9  
GW1 N1  N2  SING Y N 10 
GW1 O1  C5  DOUB N N 11 
GW1 C5  C2  SING N N 12 
GW1 C2  C3  DOUB Y N 13 
GW1 N2  C4  DOUB Y N 14 
GW1 C4  C3  SING Y N 15 
GW1 C3  CL1 SING N N 16 
GW1 C4  H1  SING N N 17 
GW1 C6  H2  SING N N 18 
GW1 C6  H3  SING N N 19 
GW1 C7  H4  SING N N 20 
GW1 C7  H5  SING N N 21 
GW1 C8  H6  SING N N 22 
GW1 C8  H7  SING N N 23 
GW1 C10 H8  SING N N 24 
GW1 C10 H9  SING N N 25 
GW1 C1  H10 SING N N 26 
GW1 C1  H11 SING N N 27 
GW1 C1  H12 SING N N 28 
GW1 C9  H13 SING N N 29 
GW1 C9  H14 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 
GW1 InChI            InChI                1.03  "InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3" 
GW1 InChIKey         InChI                1.03  KRGQOKCRZMRVRH-UHFFFAOYSA-N                                                     
GW1 SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(Cl)c1C(=O)N2CCCCC2"                                                     
GW1 SMILES           CACTVS               3.385 "Cn1ncc(Cl)c1C(=O)N2CCCCC2"                                                     
GW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)Cl)C(=O)N2CCCCC2"                                                   
GW1 SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)Cl)C(=O)N2CCCCC2"                                                   
# 
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 
GW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GW1 "Create component" 2018-06-01 RCSB 
GW1 "Initial release"  2018-10-10 RCSB 
# 
