data_DC7 # _chem_comp.id DC7 _chem_comp.name "4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 318.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DC7 _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 5QBQ _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 DC7 C4 C1 C 0 1 Y N N -13.480 4.497 0.254 5.713 1.935 0.542 C4 DC7 1 DC7 C5 C2 C 0 1 Y N N -14.021 3.510 -0.537 6.375 0.946 1.244 C5 DC7 2 DC7 C6 C3 C 0 1 Y N N -11.963 2.612 -0.946 5.098 -0.699 0.259 C6 DC7 3 DC7 N1 N1 N 0 1 Y N N -13.286 2.568 -1.137 6.054 -0.324 1.086 N1 DC7 4 DC7 C7 C4 C 0 1 N N N -9.875 2.735 2.371 0.992 -0.889 -1.543 C7 DC7 5 DC7 C8 C5 C 0 1 Y N N -9.370 1.696 3.327 -0.236 -1.133 -0.704 C8 DC7 6 DC7 N2 N2 N 0 1 Y N N -8.436 1.941 4.204 -1.213 -0.302 -0.567 N2 DC7 7 DC7 C9 C6 C 0 1 Y N N -8.171 0.809 4.937 -2.214 -0.674 0.206 C9 DC7 8 DC7 C10 C7 C 0 1 Y N N -8.905 -0.279 4.605 -2.073 -1.885 0.751 C10 DC7 9 DC7 C11 C8 C 0 1 N N N -7.136 0.812 6.048 -3.419 0.197 0.455 C11 DC7 10 DC7 C12 C9 C 0 1 N N N -5.826 0.209 5.539 -4.681 -0.527 -0.024 C12 DC7 11 DC7 N3 N3 N 0 1 N N N -5.263 0.602 7.909 -5.702 1.628 -0.584 N3 DC7 12 DC7 C13 C10 C 0 1 N N N -4.705 0.350 6.552 -5.893 0.386 0.175 C13 DC7 13 DC7 C14 C11 C 0 1 N N N -6.426 -0.282 8.200 -4.522 2.365 -0.109 C14 DC7 14 DC7 C15 C12 C 0 1 N N N -7.598 0.098 7.318 -3.269 1.511 -0.317 C15 DC7 15 DC7 O O1 O 0 1 N N N -6.915 2.186 6.355 -3.528 0.473 1.852 O DC7 16 DC7 S S1 S 0 1 Y N N -9.995 0.084 3.324 -0.539 -2.553 0.199 S DC7 17 DC7 N N4 N 0 1 N N N -9.332 2.507 0.944 2.026 -0.244 -0.722 N DC7 18 DC7 C C13 C 0 1 N N N -7.846 2.397 0.937 1.608 1.104 -0.315 C DC7 19 DC7 C1 C14 C 0 1 N N N -9.819 3.609 -0.035 3.312 -0.205 -1.431 C1 DC7 20 DC7 C2 C15 C 0 1 Y N N -11.315 3.564 -0.179 4.396 0.234 -0.480 C2 DC7 21 DC7 C3 C16 C 0 1 Y N N -12.111 4.519 0.432 4.701 1.579 -0.336 C3 DC7 22 DC7 H1 H1 H 0 1 N N N -14.111 5.237 0.724 5.977 2.973 0.680 H1 DC7 23 DC7 H2 H2 H 0 1 N N N -15.091 3.495 -0.680 7.164 1.215 1.930 H2 DC7 24 DC7 H3 H3 H 0 1 N N N -11.360 1.853 -1.423 4.866 -1.749 0.153 H3 DC7 25 DC7 H4 H4 H 0 1 N N N -9.554 3.727 2.721 1.369 -1.840 -1.920 H4 DC7 26 DC7 H5 H5 H 0 1 N N N -10.974 2.693 2.346 0.737 -0.242 -2.381 H5 DC7 27 DC7 H6 H6 H 0 1 N N N -8.818 -1.245 5.080 -2.777 -2.371 1.411 H6 DC7 28 DC7 H7 H7 H 0 1 N N N -5.984 -0.859 5.330 -4.580 -0.773 -1.081 H7 DC7 29 DC7 H8 H8 H 0 1 N N N -5.534 0.724 4.612 -4.816 -1.442 0.553 H8 DC7 30 DC7 H9 H9 H 0 1 N N N -4.550 0.433 8.589 -5.637 1.441 -1.574 H9 DC7 31 DC7 H11 H11 H 0 1 N N N -4.113 -0.577 6.570 -6.791 -0.121 -0.177 H11 DC7 32 DC7 H12 H12 H 0 1 N N N -4.059 1.192 6.263 -6.001 0.621 1.234 H12 DC7 33 DC7 H13 H13 H 0 1 N N N -6.713 -0.170 9.256 -4.424 3.295 -0.669 H13 DC7 34 DC7 H14 H14 H 0 1 N N N -6.147 -1.328 8.004 -4.636 2.590 0.951 H14 DC7 35 DC7 H15 H15 H 0 1 N N N -8.267 0.766 7.881 -2.396 2.051 0.050 H15 DC7 36 DC7 H16 H16 H 0 1 N N N -8.144 -0.815 7.036 -3.145 1.298 -1.378 H16 DC7 37 DC7 H17 H17 H 0 1 N N N -6.271 2.256 7.050 -3.628 -0.315 2.403 H17 DC7 38 DC7 H19 H19 H 0 1 N N N -7.533 1.610 1.639 0.689 1.039 0.268 H19 DC7 39 DC7 H20 H20 H 0 1 N N N -7.502 2.143 -0.076 2.391 1.559 0.292 H20 DC7 40 DC7 H21 H21 H 0 1 N N N -7.406 3.357 1.243 1.434 1.714 -1.201 H21 DC7 41 DC7 H22 H22 H 0 1 N N N -9.356 3.448 -1.020 3.546 -1.198 -1.815 H22 DC7 42 DC7 H23 H23 H 0 1 N N N -9.522 4.595 0.353 3.249 0.500 -2.260 H23 DC7 43 DC7 H24 H24 H 0 1 N N N -11.660 5.282 1.049 4.164 2.330 -0.895 H24 DC7 44 # # 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 DC7 N1 C6 DOUB Y N 1 DC7 N1 C5 SING Y N 2 DC7 C6 C2 SING Y N 3 DC7 C5 C4 DOUB Y N 4 DC7 C2 C1 SING N N 5 DC7 C2 C3 DOUB Y N 6 DC7 C1 N SING N N 7 DC7 C4 C3 SING Y N 8 DC7 C N SING N N 9 DC7 N C7 SING N N 10 DC7 C7 C8 SING N N 11 DC7 S C8 SING Y N 12 DC7 S C10 SING Y N 13 DC7 C8 N2 DOUB Y N 14 DC7 N2 C9 SING Y N 15 DC7 C10 C9 DOUB Y N 16 DC7 C9 C11 SING N N 17 DC7 C12 C11 SING N N 18 DC7 C12 C13 SING N N 19 DC7 C11 O SING N N 20 DC7 C11 C15 SING N N 21 DC7 C13 N3 SING N N 22 DC7 C15 C14 SING N N 23 DC7 N3 C14 SING N N 24 DC7 C4 H1 SING N N 25 DC7 C5 H2 SING N N 26 DC7 C6 H3 SING N N 27 DC7 C7 H4 SING N N 28 DC7 C7 H5 SING N N 29 DC7 C10 H6 SING N N 30 DC7 C12 H7 SING N N 31 DC7 C12 H8 SING N N 32 DC7 N3 H9 SING N N 33 DC7 C13 H11 SING N N 34 DC7 C13 H12 SING N N 35 DC7 C14 H13 SING N N 36 DC7 C14 H14 SING N N 37 DC7 C15 H15 SING N N 38 DC7 C15 H16 SING N N 39 DC7 O H17 SING N N 40 DC7 C H19 SING N N 41 DC7 C H20 SING N N 42 DC7 C H21 SING N N 43 DC7 C1 H22 SING N N 44 DC7 C1 H23 SING N N 45 DC7 C3 H24 SING N N 46 # # 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 DC7 SMILES ACDLabs 12.01 "c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C" DC7 InChI InChI 1.03 "InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3" DC7 InChIKey InChI 1.03 QKMHFIHZICPGSU-UHFFFAOYSA-N DC7 SMILES_CANONICAL CACTVS 3.385 "CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3" DC7 SMILES CACTVS 3.385 "CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3" DC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O" DC7 SMILES "OpenEye OEToolkits" 2.0.6 "CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O" # # 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 DC7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol" DC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DC7 "Create component" 2017-10-23 RCSB DC7 "Initial release" 2020-04-22 RCSB ##