data_K3S # _chem_comp.id K3S _chem_comp.name "N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N4" _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 140.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3S _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 5QK8 _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 K3S N1 N1 N 0 1 Y N N -3.449 1.156 3.489 -2.409 0.267 0.106 N1 K3S 1 K3S N3 N2 N 0 1 Y N N -1.798 1.704 4.819 -1.009 -1.307 0.230 N3 K3S 2 K3S C4 C1 C 0 1 Y N N -3.156 2.501 3.175 -1.278 0.707 -0.493 C4 K3S 3 K3S C5 C2 C 0 1 N N N -4.444 0.319 2.833 -3.654 1.026 0.252 C5 K3S 4 K3S N N3 N 0 1 N N N -0.197 4.050 5.103 1.948 0.064 0.148 N K3S 5 K3S C C3 C 0 1 N N N 1.867 5.167 4.181 4.267 0.468 0.824 C K3S 6 K3S C1 C4 C 0 1 N N N 0.631 5.298 5.086 3.339 0.070 -0.325 C1 K3S 7 K3S C2 C5 C 0 1 N N N -1.359 4.127 4.147 1.026 -0.314 -0.931 C2 K3S 8 K3S C3 C6 C 0 1 Y N N -2.092 2.838 4.037 -0.387 -0.309 -0.409 C3 K3S 9 K3S N2 N4 N 0 1 Y N N -2.596 0.733 4.495 -2.205 -0.934 0.522 N2 K3S 10 K3S H1 H1 H 0 1 N N N -3.638 3.130 2.441 -1.119 1.673 -0.948 H1 K3S 11 K3S H2 H2 H 0 1 N N N -4.411 -0.694 3.260 -3.632 1.582 1.190 H2 K3S 12 K3S H3 H3 H 0 1 N N N -5.444 0.749 2.988 -3.755 1.722 -0.581 H3 K3S 13 K3S H4 H4 H 0 1 N N N -4.229 0.270 1.755 -4.500 0.339 0.257 H4 K3S 14 K3S H5 H5 H 0 1 N N N -0.550 3.910 6.028 1.696 0.959 0.542 H5 K3S 15 K3S H7 H7 H 0 1 N N N 2.439 6.106 4.203 5.299 0.472 0.473 H7 K3S 16 K3S H8 H8 H 0 1 N N N 2.500 4.343 4.542 4.000 1.464 1.179 H8 K3S 17 K3S H9 H9 H 0 1 N N N 1.546 4.958 3.150 4.164 -0.248 1.640 H9 K3S 18 K3S H10 H10 H 0 1 N N N 0.965 5.515 6.111 3.606 -0.925 -0.679 H10 K3S 19 K3S H11 H11 H 0 1 N N N 0.011 6.129 4.719 3.442 0.786 -1.140 H11 K3S 20 K3S H12 H12 H 0 1 N N N -0.980 4.403 3.152 1.113 0.399 -1.750 H12 K3S 21 K3S H13 H13 H 0 1 N N N -2.057 4.900 4.501 1.277 -1.313 -1.289 H13 K3S 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 K3S C5 N1 SING N N 1 K3S C4 N1 SING Y N 2 K3S C4 C3 DOUB Y N 3 K3S N1 N2 SING Y N 4 K3S C3 C2 SING N N 5 K3S C3 N3 SING Y N 6 K3S C2 N SING N N 7 K3S C C1 SING N N 8 K3S N2 N3 DOUB Y N 9 K3S C1 N SING N N 10 K3S C4 H1 SING N N 11 K3S C5 H2 SING N N 12 K3S C5 H3 SING N N 13 K3S C5 H4 SING N N 14 K3S N H5 SING N N 15 K3S C H7 SING N N 16 K3S C H8 SING N N 17 K3S C H9 SING N N 18 K3S C1 H10 SING N N 19 K3S C1 H11 SING N N 20 K3S C2 H12 SING N N 21 K3S C2 H13 SING N N 22 # 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 K3S SMILES ACDLabs 12.01 "n1(nnc(c1)CNCC)C" K3S InChI InChI 1.03 "InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3" K3S InChIKey InChI 1.03 LOLVREZTZUWBEQ-UHFFFAOYSA-N K3S SMILES_CANONICAL CACTVS 3.385 "CCNCc1cn(C)nn1" K3S SMILES CACTVS 3.385 "CCNCc1cn(C)nn1" K3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNCc1cn(nn1)C" K3S SMILES "OpenEye OEToolkits" 2.0.6 "CCNCc1cn(nn1)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 K3S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine" K3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1-methyl-1,2,3-triazol-4-yl)methyl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3S "Create component" 2018-10-25 RCSB K3S "Initial release" 2018-12-19 RCSB #