data_GWG
# 
_chem_comp.id                                    GWG 
_chem_comp.name                                  1-methylindazole-3-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 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                        175.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GWG 
_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        5QIH 
_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 
GWG N1 N1 N 0 1 Y N N 5.478 34.195 21.389 0.772  -1.457 0.000  N1 GWG 1  
GWG C4 C1 C 0 1 Y N N 5.863 32.943 24.844 -0.657 1.858  0.000  C4 GWG 2  
GWG C5 C2 C 0 1 Y N N 5.849 33.743 25.990 -1.992 2.150  0.000  C5 GWG 3  
GWG C6 C3 C 0 1 Y N N 5.612 35.137 25.909 -2.937 1.132  0.000  C6 GWG 4  
GWG C7 C4 C 0 1 Y N N 5.384 35.781 24.702 -2.555 -0.180 -0.000 C7 GWG 5  
GWG C8 C5 C 0 1 Y N N 5.419 34.986 23.532 -1.202 -0.506 -0.000 C8 GWG 6  
GWG O  O1 O 0 1 N N N 5.808 31.543 20.502 2.495  1.659  -0.001 O  GWG 7  
GWG C2 C6 C 0 1 N N N 5.704 31.740 21.708 2.385  0.448  -0.000 C2 GWG 8  
GWG N2 N2 N 0 1 N N N 5.621 30.675 22.552 3.486  -0.329 0.000  N2 GWG 9  
GWG C1 C7 C 0 1 Y N N 5.665 33.123 22.227 1.047  -0.170 0.000  C1 GWG 10 
GWG C3 C8 C 0 1 Y N N 5.652 33.560 23.593 -0.245 0.528  -0.000 C3 GWG 11 
GWG N  N3 N 0 1 Y N N 5.317 35.310 22.184 -0.492 -1.678 0.000  N  GWG 12 
GWG C  C9 C 0 1 N N N 5.070 36.630 21.624 -1.098 -3.012 -0.000 C  GWG 13 
GWG H1 H1 H 0 1 N N N 6.031 31.879 24.914 0.074  2.654  -0.000 H1 GWG 14 
GWG H2 H2 H 0 1 N N N 6.022 33.290 26.955 -2.315 3.181  0.001  H2 GWG 15 
GWG H3 H3 H 0 1 N N N 5.609 35.719 26.819 -3.988 1.381  0.001  H3 GWG 16 
GWG H4 H4 H 0 1 N N N 5.188 36.842 24.657 -3.300 -0.962 -0.000 H4 GWG 17 
GWG H5 H5 H 0 1 N N N 5.645 29.744 22.187 4.366  0.078  0.000  H5 GWG 18 
GWG H6 H6 H 0 1 N N N 5.536 30.823 23.537 3.398  -1.295 0.001  H6 GWG 19 
GWG H7 H7 H 0 1 N N N 5.040 36.564 20.526 -1.249 -3.343 1.027  H7 GWG 20 
GWG H8 H8 H 0 1 N N N 4.107 37.011 21.994 -2.059 -2.974 -0.515 H8 GWG 21 
GWG H9 H9 H 0 1 N N N 5.876 37.314 21.928 -0.438 -3.711 -0.514 H9 GWG 22 
# 
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 
GWG O  C2 DOUB N N 1  
GWG N1 N  SING Y N 2  
GWG N1 C1 DOUB Y N 3  
GWG C  N  SING N N 4  
GWG C2 C1 SING N N 5  
GWG C2 N2 SING N N 6  
GWG N  C8 SING Y N 7  
GWG C1 C3 SING Y N 8  
GWG C8 C3 DOUB Y N 9  
GWG C8 C7 SING Y N 10 
GWG C3 C4 SING Y N 11 
GWG C7 C6 DOUB Y N 12 
GWG C4 C5 DOUB Y N 13 
GWG C6 C5 SING Y N 14 
GWG C4 H1 SING N N 15 
GWG C5 H2 SING N N 16 
GWG C6 H3 SING N N 17 
GWG C7 H4 SING N N 18 
GWG N2 H5 SING N N 19 
GWG N2 H6 SING N N 20 
GWG C  H7 SING N N 21 
GWG C  H8 SING N N 22 
GWG C  H9 SING N N 23 
# 
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 
GWG InChI            InChI                1.03  "InChI=1S/C9H9N3O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3,(H2,10,13)" 
GWG InChIKey         InChI                1.03  PVROETJHCUDAFG-UHFFFAOYSA-N                                                 
GWG SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C(N)=O)c2ccccc12"                                                    
GWG SMILES           CACTVS               3.385 "Cn1nc(C(N)=O)c2ccccc12"                                                    
GWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2c(n1)C(=O)N"                                                    
GWG SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2c(n1)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 
GWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methylindazole-3-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 
GWG "Create component" 2018-06-01 RCSB 
GWG "Initial release"  2018-07-18 RCSB 
# 
