data_K1P # _chem_comp.id K1P _chem_comp.name "1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N4 S" _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 198.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1P _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 5QJP _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 K1P N1 N1 N 0 1 Y N N -16.028 -13.447 -4.787 1.615 0.891 -0.367 N1 K1P 1 K1P N3 N2 N 0 1 N N N -17.868 -17.146 -7.945 -3.369 0.982 -0.361 N3 K1P 2 K1P C4 C1 C 0 1 N N N -19.380 -16.834 -6.061 -2.540 -1.273 -0.800 C4 K1P 3 K1P C5 C2 C 0 1 N N N -19.282 -17.224 -7.537 -3.684 -0.465 -0.382 C5 K1P 4 K1P C6 C3 C 0 1 N N N -17.344 -15.807 -8.270 -2.659 1.315 0.849 C6 K1P 5 K1P C7 C4 C 0 1 N N N -16.685 -15.136 -7.024 -1.132 1.286 0.665 C7 K1P 6 K1P N N3 N 0 1 Y N N -16.868 -12.978 -2.627 3.108 -0.682 0.192 N K1P 7 K1P C C5 C 0 1 N N N -14.851 -11.812 -3.394 3.995 1.482 -0.529 C K1P 8 K1P C1 C6 C 0 1 Y N N -15.968 -12.755 -3.565 2.869 0.528 -0.223 C1 K1P 9 K1P C2 C7 C 0 1 Y N N -17.094 -14.275 -4.742 0.700 -0.009 -0.077 C2 K1P 10 K1P C3 C8 C 0 1 N N N -18.998 -15.383 -5.875 -1.340 -1.109 0.156 C3 K1P 11 K1P N2 N4 N 0 1 N N N -17.505 -15.108 -5.754 -0.674 0.134 -0.149 N2 K1P 12 K1P S S1 S 0 1 Y N N -17.959 -14.144 -3.168 1.585 -1.404 0.412 S K1P 13 K1P H1 H1 H 0 1 N N N -17.755 -17.720 -8.756 -4.208 1.535 -0.453 H1 K1P 14 K1P H3 H3 H 0 1 N N N -20.413 -16.985 -5.714 -2.835 -2.322 -0.822 H3 K1P 15 K1P H4 H4 H 0 1 N N N -18.699 -17.467 -5.473 -2.239 -0.968 -1.802 H4 K1P 16 K1P H5 H5 H 0 1 N N N -19.883 -16.532 -8.145 -3.989 -0.775 0.618 H5 K1P 17 K1P H6 H6 H 0 1 N N N -19.653 -18.250 -7.676 -4.510 -0.638 -1.071 H6 K1P 18 K1P H7 H7 H 0 1 N N N -16.591 -15.901 -9.066 -2.957 2.314 1.168 H7 K1P 19 K1P H8 H8 H 0 1 N N N -18.172 -15.174 -8.621 -2.934 0.603 1.627 H8 K1P 20 K1P H9 H9 H 0 1 N N N -15.753 -15.679 -6.807 -0.818 2.208 0.176 H9 K1P 21 K1P H10 H10 H 0 1 N N N -16.449 -14.095 -7.292 -0.660 1.233 1.646 H10 K1P 22 K1P H11 H11 H 0 1 N N N -14.227 -11.814 -4.300 4.250 2.043 0.370 H11 K1P 23 K1P H12 H12 H 0 1 N N N -15.248 -10.800 -3.225 4.866 0.920 -0.866 H12 K1P 24 K1P H13 H13 H 0 1 N N N -14.243 -12.116 -2.529 3.683 2.173 -1.312 H13 K1P 25 K1P H14 H14 H 0 1 N N N -19.377 -14.819 -6.740 -1.693 -1.091 1.187 H14 K1P 26 K1P H15 H15 H 0 1 N N N -19.485 -15.019 -4.958 -0.646 -1.938 0.018 H15 K1P 27 # 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 K1P C6 N3 SING N N 1 K1P C6 C7 SING N N 2 K1P N3 C5 SING N N 3 K1P C5 C4 SING N N 4 K1P C7 N2 SING N N 5 K1P C4 C3 SING N N 6 K1P C3 N2 SING N N 7 K1P N2 C2 SING N N 8 K1P N1 C2 DOUB Y N 9 K1P N1 C1 SING Y N 10 K1P C2 S SING Y N 11 K1P C1 C SING N N 12 K1P C1 N DOUB Y N 13 K1P S N SING Y N 14 K1P N3 H1 SING N N 15 K1P C4 H3 SING N N 16 K1P C4 H4 SING N N 17 K1P C5 H5 SING N N 18 K1P C5 H6 SING N N 19 K1P C6 H7 SING N N 20 K1P C6 H8 SING N N 21 K1P C7 H9 SING N N 22 K1P C7 H10 SING N N 23 K1P C H11 SING N N 24 K1P C H12 SING N N 25 K1P C H13 SING N N 26 K1P C3 H14 SING N N 27 K1P C3 H15 SING N N 28 # 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 K1P SMILES ACDLabs 12.01 "n1c(snc1C)N2CCNCCC2" K1P InChI InChI 1.03 "InChI=1S/C8H14N4S/c1-7-10-8(13-11-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3" K1P InChIKey InChI 1.03 MZKLTZIEMSVRMI-UHFFFAOYSA-N K1P SMILES_CANONICAL CACTVS 3.385 "Cc1nsc(n1)N2CCCNCC2" K1P SMILES CACTVS 3.385 "Cc1nsc(n1)N2CCCNCC2" K1P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(sn1)N2CCCNCC2" K1P SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(sn1)N2CCCNCC2" # 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 K1P "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane" K1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1,4-diazepan-1-yl)-3-methyl-1,2,4-thiadiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K1P "Create component" 2018-10-25 RCSB K1P "Initial release" 2018-12-19 RCSB #