data_D8V # _chem_comp.id D8V _chem_comp.name "4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 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 265.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8V _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 5QBJ _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 D8V C4 C1 C 0 1 N N N 0.136 11.858 9.394 2.401 0.572 1.143 C4 D8V 1 D8V C5 C2 C 0 1 Y N N 0.978 10.623 9.298 1.092 0.989 0.524 C5 D8V 2 D8V C6 C3 C 0 1 Y N N 1.551 8.506 9.462 -1.074 0.849 0.033 C6 D8V 3 D8V N1 N1 N 0 1 Y N N 0.535 9.419 9.538 -0.020 0.344 0.641 N1 D8V 4 D8V C7 C4 C 0 1 Y N N 2.763 9.015 9.143 -0.840 1.984 -0.632 C7 D8V 5 D8V C8 C5 C 0 1 N N N 1.314 7.040 9.775 -2.434 0.201 0.086 C8 D8V 6 D8V N2 N2 N 0 1 N N N 1.759 4.221 9.158 -4.089 -2.128 -0.333 N2 D8V 7 D8V C9 C6 C 0 1 N N N 0.486 6.290 8.727 -2.830 -0.271 -1.316 C9 D8V 8 D8V C10 C7 C 0 1 N N N 0.394 4.807 9.031 -4.183 -0.982 -1.246 C10 D8V 9 D8V C11 C8 C 0 1 N N N 2.535 4.882 10.240 -3.755 -1.696 1.030 C11 D8V 10 D8V C12 C9 C 0 1 N N N 2.673 6.363 9.945 -2.389 -1.006 1.028 C12 D8V 11 D8V O O1 O 0 1 N N N 0.634 7.022 11.027 -3.395 1.144 0.563 O D8V 12 D8V S S1 S 0 1 Y N N 2.666 10.720 8.934 0.863 2.390 -0.430 S D8V 13 D8V N N3 N 0 1 N N N 0.760 12.757 10.482 3.131 -0.295 0.208 N D8V 14 D8V C C10 C 0 1 N N N -0.193 13.005 11.600 2.421 -1.564 0.003 C D8V 15 D8V C1 C11 C 0 1 N N N 1.320 14.091 9.901 4.505 -0.529 0.671 C1 D8V 16 D8V C2 C12 C 0 1 N N N 2.743 14.084 10.070 5.275 -1.193 -0.393 C2 D8V 17 D8V C3 C13 C 0 1 N N N 3.901 14.030 10.266 5.889 -1.723 -1.242 C3 D8V 18 D8V H1 H1 H 0 1 N N N 0.130 12.385 8.429 2.999 1.457 1.360 H1 D8V 19 D8V H2 H2 H 0 1 N N N -0.894 11.590 9.672 2.208 0.028 2.068 H2 D8V 20 D8V H3 H3 H 0 1 N N N 3.666 8.432 9.035 -1.566 2.554 -1.192 H3 D8V 21 D8V H4 H4 H 0 1 N N N 1.677 3.246 9.366 -4.940 -2.670 -0.343 H4 D8V 22 D8V H6 H6 H 0 1 N N N 0.957 6.422 7.742 -2.905 0.589 -1.982 H6 D8V 23 D8V H7 H7 H 0 1 N N N -0.530 6.712 8.708 -2.076 -0.960 -1.695 H7 D8V 24 D8V H8 H8 H 0 1 N N N -0.152 4.663 9.975 -4.462 -1.331 -2.240 H8 D8V 25 D8V H9 H9 H 0 1 N N N -0.144 4.302 8.215 -4.940 -0.288 -0.880 H9 D8V 26 D8V H10 H10 H 0 1 N N N 2.012 4.748 11.198 -4.514 -0.998 1.385 H10 D8V 27 D8V H11 H11 H 0 1 N N N 3.535 4.428 10.302 -3.722 -2.563 1.689 H11 D8V 28 D8V H12 H12 H 0 1 N N N 3.251 6.488 9.018 -1.628 -1.707 0.686 H12 D8V 29 D8V H13 H13 H 0 1 N N N 3.208 6.843 10.778 -2.149 -0.671 2.037 H13 D8V 30 D8V H14 H14 H 0 1 N N N 1.150 7.488 11.675 -3.477 1.935 0.013 H14 D8V 31 D8V H16 H16 H 0 1 N N N 0.285 13.647 12.354 1.430 -1.365 -0.406 H16 D8V 32 D8V H17 H17 H 0 1 N N N -1.093 13.504 11.211 2.983 -2.187 -0.693 H17 D8V 33 D8V H18 H18 H 0 1 N N N -0.475 12.047 12.060 2.322 -2.084 0.957 H18 D8V 34 D8V H19 H19 H 0 1 N N N 0.884 14.945 10.440 4.973 0.424 0.918 H19 D8V 35 D8V H20 H20 H 0 1 N N N 1.071 14.166 8.832 4.487 -1.165 1.557 H20 D8V 36 D8V H21 H21 H 0 1 N N N 4.945 13.981 10.443 6.438 -2.197 -2.001 H21 D8V 37 # # 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 D8V C9 C10 SING N N 1 D8V C9 C8 SING N N 2 D8V S C7 SING Y N 3 D8V S C5 SING Y N 4 D8V C10 N2 SING N N 5 D8V C7 C6 DOUB Y N 6 D8V N2 C11 SING N N 7 D8V C5 C4 SING N N 8 D8V C5 N1 DOUB Y N 9 D8V C4 N SING N N 10 D8V C6 N1 SING Y N 11 D8V C6 C8 SING N N 12 D8V C8 C12 SING N N 13 D8V C8 O SING N N 14 D8V C1 C2 SING N N 15 D8V C1 N SING N N 16 D8V C12 C11 SING N N 17 D8V C2 C3 TRIP N N 18 D8V N C SING N N 19 D8V C4 H1 SING N N 20 D8V C4 H2 SING N N 21 D8V C7 H3 SING N N 22 D8V N2 H4 SING N N 23 D8V C9 H6 SING N N 24 D8V C9 H7 SING N N 25 D8V C10 H8 SING N N 26 D8V C10 H9 SING N N 27 D8V C11 H10 SING N N 28 D8V C11 H11 SING N N 29 D8V C12 H12 SING N N 30 D8V C12 H13 SING N N 31 D8V O H14 SING N N 32 D8V C H16 SING N N 33 D8V C H17 SING N N 34 D8V C H18 SING N N 35 D8V C1 H19 SING N N 36 D8V C1 H20 SING N N 37 D8V C3 H21 SING N N 38 # # 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 D8V SMILES ACDLabs 12.01 "C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2" D8V InChI InChI 1.03 "InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3" D8V InChIKey InChI 1.03 NZKQXJFLCYAWDP-UHFFFAOYSA-N D8V SMILES_CANONICAL CACTVS 3.385 "CN(CC#C)Cc1scc(n1)C2(O)CCNCC2" D8V SMILES CACTVS 3.385 "CN(CC#C)Cc1scc(n1)C2(O)CCNCC2" D8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O" D8V SMILES "OpenEye OEToolkits" 2.0.6 "CN(CC#C)Cc1nc(cs1)C2(CCNCC2)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 D8V "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol" D8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[[methyl(prop-2-ynyl)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 D8V "Create component" 2017-10-23 RCSB D8V "Initial release" 2020-04-22 RCSB ##