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 #