data_GWP
# 
_chem_comp.id                                    GWP 
_chem_comp.name                                  "2-cyclopropyl-1~{H}-imidazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 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                    2018-07-13 
_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                        151.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GWP 
_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        5QIG 
_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 
GWP N1  N1  N 0 1 Y N N 14.177 39.636 -3.221 -0.755 1.317  -0.080 N1  GWP 1  
GWP C4  C1  C 0 1 N N N 13.317 41.996 -3.362 -2.421 -0.573 -0.463 C4  GWP 2  
GWP C5  C2  C 0 1 N N N 13.743 43.459 -3.479 -3.615 0.307  -0.087 C5  GWP 3  
GWP C6  C3  C 0 1 N N N 12.669 43.087 -2.496 -3.243 -0.891 0.789  C6  GWP 4  
GWP O   O1  O 0 1 N N N 17.474 38.350 -0.694 3.365  0.664  0.238  O   GWP 5  
GWP C   C4  C 0 1 N N N 16.965 39.498 -0.785 2.526  -0.197 0.056  C   GWP 6  
GWP N   N2  N 0 1 N N N 17.484 40.539 -0.026 2.898  -1.487 -0.060 N   GWP 7  
GWP C1  C5  C 0 1 Y N N 15.808 39.806 -1.686 1.102  0.171  -0.037 C1  GWP 8  
GWP N2  N3  N 0 1 Y N N 15.219 41.098 -1.838 0.065  -0.682 -0.237 N2  GWP 9  
GWP C3  C6  C 0 1 Y N N 14.236 40.967 -2.785 -1.043 0.002  -0.262 C3  GWP 10 
GWP C2  C7  C 0 1 Y N N 15.165 38.891 -2.527 0.586  1.430  0.062  C2  GWP 11 
GWP H1  H1  H 0 1 N N N 13.545 39.273 -3.906 -1.396 2.045  -0.060 H1  GWP 12 
GWP H2  H2  H 0 1 N N N 12.684 41.641 -4.188 -2.534 -1.236 -1.321 H2  GWP 13 
GWP H3  H3  H 0 1 N N N 14.733 43.772 -3.116 -3.403 1.302  0.305  H3  GWP 14 
GWP H4  H4  H 0 1 N N N 13.485 44.034 -4.380 -4.514 0.224  -0.698 H4  GWP 15 
GWP H5  H5  H 0 1 N N N 12.876 43.126 -1.416 -3.896 -1.763 0.754  H5  GWP 16 
GWP H6  H6  H 0 1 N N N 11.627 43.388 -2.681 -2.786 -0.684 1.757  H6  GWP 17 
GWP H7  H7  H 0 1 N N N 18.256 40.374 0.587  3.835  -1.729 0.002  H7  GWP 18 
GWP H8  H8  H 0 1 N N N 17.085 41.454 -0.093 2.228  -2.174 -0.205 H8  GWP 19 
GWP H10 H10 H 0 1 N N N 15.377 37.837 -2.627 1.142  2.342  0.221  H10 GWP 20 
# 
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 
GWP C5 C4  SING N N 1  
GWP C5 C6  SING N N 2  
GWP C4 C3  SING N N 3  
GWP C4 C6  SING N N 4  
GWP N1 C3  SING Y N 5  
GWP N1 C2  SING Y N 6  
GWP C3 N2  DOUB Y N 7  
GWP C2 C1  DOUB Y N 8  
GWP N2 C1  SING Y N 9  
GWP C1 C   SING N N 10 
GWP C  O   DOUB N N 11 
GWP C  N   SING N N 12 
GWP N1 H1  SING N N 13 
GWP C4 H2  SING N N 14 
GWP C5 H3  SING N N 15 
GWP C5 H4  SING N N 16 
GWP C6 H5  SING N N 17 
GWP C6 H6  SING N N 18 
GWP N  H7  SING N N 19 
GWP N  H8  SING N N 20 
GWP C2 H10 SING N N 21 
# 
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 
GWP InChI            InChI                1.03  "InChI=1S/C7H9N3O/c8-6(11)5-3-9-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,8,11)(H,9,10)" 
GWP InChIKey         InChI                1.03  ZIJDZTAYMWKMQH-UHFFFAOYSA-N                                                   
GWP SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1c[nH]c(n1)C2CC2"                                                     
GWP SMILES           CACTVS               3.385 "NC(=O)c1c[nH]c(n1)C2CC2"                                                     
GWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc([nH]1)C2CC2)C(=O)N"                                                   
GWP SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(nc([nH]1)C2CC2)C(=O)N"                                                   
# 
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 
GWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclopropyl-1~{H}-imidazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GWP "Create component" 2018-06-01 RCSB 
GWP "Initial release"  2018-07-18 RCSB 
#