data_K41
# 
_chem_comp.id                                    K41 
_chem_comp.name                                  "2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N5 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                        169.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K41 
_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        5QJO 
_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 
K41 N1  N1  N 0 1 Y N N -17.443 -14.142 -3.312 -1.171 -0.988 0.168  N1  K41 1  
K41 N3  N2  N 0 1 Y N N -15.877 -12.698 -3.593 -2.962 0.108  0.024  N3  K41 2  
K41 C4  C1  C 0 1 Y N N -16.852 -14.290 -4.594 -0.799 0.259  -0.127 C4  K41 3  
K41 C5  C2  C 0 1 N N N -14.907 -11.641 -3.316 -4.386 0.450  0.025  C5  K41 4  
K41 N   N3  N 0 1 N N N -17.201 -15.239 -5.543 0.513  0.712  -0.299 N   K41 5  
K41 C   C3  C 0 1 N N N -16.038 -16.927 -8.760 3.257  1.442  0.672  C   K41 6  
K41 O   O1  O 0 1 N N N -15.698 -14.597 -7.165 1.336  -1.309 0.102  O   K41 7  
K41 C1  C4  C 0 1 N N N -17.130 -16.501 -7.739 2.958  0.344  -0.351 C1  K41 8  
K41 C2  C5  C 0 1 N N N -18.417 -16.041 -8.447 3.931  -0.820 -0.148 C2  K41 9  
K41 C3  C6  C 0 1 N N N -16.582 -15.355 -6.826 1.545  -0.145 -0.166 C3  K41 10 
K41 N2  N4  N 0 1 Y N N -16.834 -13.174 -2.751 -2.452 -1.054 0.252  N2  K41 11 
K41 N4  N5  N 0 1 Y N N -15.846 -13.348 -4.763 -1.893 0.985  -0.227 N4  K41 12 
K41 H1  H1  H 0 1 N N N -14.236 -11.522 -4.180 -4.686 0.756  1.027  H1  K41 13 
K41 H2  H2  H 0 1 N N N -15.438 -10.695 -3.132 -4.564 1.268  -0.673 H2  K41 14 
K41 H3  H3  H 0 1 N N N -14.316 -11.909 -2.428 -4.969 -0.420 -0.279 H3  K41 15 
K41 H4  H4  H 0 1 N N N -17.932 -15.883 -5.315 0.680  1.643  -0.513 H4  K41 16 
K41 H5  H5  H 0 1 N N N -15.135 -17.249 -8.220 4.279  1.796  0.538  H5  K41 17 
K41 H6  H6  H 0 1 N N N -16.414 -17.759 -9.373 2.564  2.271  0.526  H6  K41 18 
K41 H7  H7  H 0 1 N N N -15.792 -16.075 -9.410 3.139  1.043  1.679  H7  K41 19 
K41 H8  H8  H 0 1 N N N -17.369 -17.366 -7.103 3.076  0.743  -1.358 H8  K41 20 
K41 H9  H9  H 0 1 N N N -19.165 -15.748 -7.695 3.813  -1.219 0.860  H9  K41 21 
K41 H10 H10 H 0 1 N N N -18.192 -15.181 -9.095 3.718  -1.602 -0.876 H10 K41 22 
K41 H11 H11 H 0 1 N N N -18.814 -16.865 -9.057 4.953  -0.467 -0.281 H11 K41 23 
# 
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 
K41 C  C1  SING N N 1  
K41 C2 C1  SING N N 2  
K41 C1 C3  SING N N 3  
K41 O  C3  DOUB N N 4  
K41 C3 N   SING N N 5  
K41 N  C4  SING N N 6  
K41 N4 C4  DOUB Y N 7  
K41 N4 N3  SING Y N 8  
K41 C4 N1  SING Y N 9  
K41 N3 C5  SING N N 10 
K41 N3 N2  SING Y N 11 
K41 N1 N2  DOUB Y N 12 
K41 C5 H1  SING N N 13 
K41 C5 H2  SING N N 14 
K41 C5 H3  SING N N 15 
K41 N  H4  SING N N 16 
K41 C  H5  SING N N 17 
K41 C  H6  SING N N 18 
K41 C  H7  SING N N 19 
K41 C1 H8  SING N N 20 
K41 C2 H9  SING N N 21 
K41 C2 H10 SING N N 22 
K41 C2 H11 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 
K41 SMILES           ACDLabs              12.01 "n1nn(C)nc1NC(=O)C(C)C"                                                
K41 InChI            InChI                1.03  "InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12)" 
K41 InChIKey         InChI                1.03  MJNGPLNGGSOMFS-UHFFFAOYSA-N                                            
K41 SMILES_CANONICAL CACTVS               3.385 "CC(C)C(=O)Nc1nnn(C)n1"                                                
K41 SMILES           CACTVS               3.385 "CC(C)C(=O)Nc1nnn(C)n1"                                                
K41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C(=O)Nc1nnn(n1)C"                                                
K41 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)C(=O)Nc1nnn(n1)C"                                                
# 
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 
K41 "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide"         
K41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K41 "Create component" 2018-10-25 RCSB 
K41 "Initial release"  2018-12-19 RCSB 
# 
