data_K0J
# 
_chem_comp.id                                    K0J 
_chem_comp.name                                  N-ethyl-1H-1,2,3-triazole-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-25 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        140.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K0J 
_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        5QJC 
_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 
K0J N1 N1 N 0 1 Y N N -18.444 -15.405 -3.544 3.088  0.073  0.000  N1 K0J 1  
K0J N3 N2 N 0 1 Y N N -17.618 -13.755 -2.365 1.297  -1.173 0.000  N3 K0J 2  
K0J C4 C1 C 0 1 Y N N -17.449 -14.914 -4.330 2.025  0.902  0.000  C4 K0J 3  
K0J N  N3 N 0 1 N N N -15.524 -11.946 -3.199 -1.503 -0.290 0.000  N  K0J 4  
K0J C  C2 C 0 1 N N N -13.065 -11.568 -3.210 -3.840 -1.012 -0.000 C  K0J 5  
K0J O  O1 O 0 1 N N N -15.209 -13.206 -5.070 -0.718 1.788  -0.000 O  K0J 6  
K0J C1 C3 C 0 1 N N N -14.437 -10.990 -3.522 -2.888 0.186  -0.000 C1 K0J 7  
K0J C2 C4 C 0 1 N N N -15.819 -12.995 -4.015 -0.486 0.594  0.000  C2 K0J 8  
K0J C3 C5 C 0 1 Y N N -16.910 -13.859 -3.590 0.909  0.114  0.000  C3 K0J 9  
K0J N2 N4 N 0 1 Y N N -18.518 -14.677 -2.351 2.583  -1.235 -0.000 N2 K0J 10 
K0J H1 H1 H 0 1 N N N -19.037 -16.174 -3.783 4.023  0.332  -0.004 H1 K0J 11 
K0J H2 H2 H 0 1 N N N -17.144 -15.261 -5.306 2.050  1.982  0.001  H2 K0J 12 
K0J H3 H3 H 0 1 N N N -16.054 -11.817 -2.361 -1.318 -1.242 0.000  H3 K0J 13 
K0J H4 H4 H 0 1 N N N -12.289 -10.830 -3.463 -3.664 -1.616 -0.890 H4 K0J 14 
K0J H5 H5 H 0 1 N N N -13.004 -11.811 -2.139 -3.664 -1.615 0.890  H5 K0J 15 
K0J H6 H6 H 0 1 N N N -12.909 -12.482 -3.802 -4.871 -0.657 -0.000 H6 K0J 16 
K0J H7 H7 H 0 1 N N N -14.581 -10.074 -2.930 -3.065 0.791  0.890  H7 K0J 17 
K0J H8 H8 H 0 1 N N N -14.485 -10.745 -4.593 -3.064 0.790  -0.890 H8 K0J 18 
# 
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 
K0J O  C2 DOUB N N 1  
K0J C4 C3 DOUB Y N 2  
K0J C4 N1 SING Y N 3  
K0J C2 C3 SING N N 4  
K0J C2 N  SING N N 5  
K0J C3 N3 SING Y N 6  
K0J N1 N2 SING Y N 7  
K0J C1 C  SING N N 8  
K0J C1 N  SING N N 9  
K0J N3 N2 DOUB Y N 10 
K0J N1 H1 SING N N 11 
K0J C4 H2 SING N N 12 
K0J N  H3 SING N N 13 
K0J C  H4 SING N N 14 
K0J C  H5 SING N N 15 
K0J C  H6 SING N N 16 
K0J C1 H7 SING N N 17 
K0J C1 H8 SING N N 18 
# 
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 
K0J SMILES           ACDLabs              12.01 "n1nnc(c1)C(NCC)=O"                                                      
K0J InChI            InChI                1.03  "InChI=1S/C5H8N4O/c1-2-6-5(10)4-3-7-9-8-4/h3H,2H2,1H3,(H,6,10)(H,7,8,9)" 
K0J InChIKey         InChI                1.03  VTJBQJOBKLNCDW-UHFFFAOYSA-N                                              
K0J SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)c1c[nH]nn1"                                                     
K0J SMILES           CACTVS               3.385 "CCNC(=O)c1c[nH]nn1"                                                     
K0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1c[nH]nn1"                                                     
K0J SMILES           "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1c[nH]nn1"                                                     
# 
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 
K0J "SYSTEMATIC NAME" ACDLabs              12.01 N-ethyl-1H-1,2,3-triazole-4-carboxamide         
K0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-1~{H}-1,2,3-triazole-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 
K0J "Create component" 2018-10-25 RCSB 
K0J "Initial release"  2018-12-19 RCSB 
#