data_B46 # _chem_comp.id B46 _chem_comp.name "prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 422.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B46 _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 3G7E _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 B46 O1 O1 O 0 1 N N N 39.287 13.422 18.694 -6.330 -0.228 1.535 O1 B46 1 B46 C2 C2 C 0 1 N N N 38.852 14.527 18.358 -5.881 0.224 0.500 C2 B46 2 B46 N3 N3 N 0 1 N N N 37.586 14.898 18.689 -4.604 -0.031 0.151 N3 B46 3 B46 C4 C4 C 0 1 N N N 36.714 13.989 19.451 -3.758 -0.854 1.019 C4 B46 4 B46 C5 C5 C 0 1 Y N N 36.805 14.304 20.920 -2.388 -0.986 0.406 C5 B46 5 B46 C6 C6 C 0 1 Y N N 37.640 13.721 21.831 -1.283 -0.189 0.706 C6 B46 6 B46 C7 C7 C 0 1 Y N N 37.372 14.331 23.085 -0.227 -0.631 -0.065 C7 B46 7 B46 N8 N8 N 0 1 Y N N 36.420 15.228 22.895 -0.688 -1.675 -0.816 N8 B46 8 B46 N9 N9 N 0 1 Y N N 36.057 15.224 21.558 -2.036 -1.871 -0.492 N9 B46 9 B46 C11 C11 C 0 1 Y N N 37.989 14.079 24.411 1.137 -0.082 -0.077 C11 B46 10 B46 S12 S12 S 0 1 Y N N 37.741 15.169 25.745 1.574 1.612 0.134 S12 B46 11 B46 C13 C13 C 0 1 Y N N 38.729 14.192 26.794 3.276 1.196 -0.036 C13 B46 12 B46 N14 N14 N 0 1 Y N N 39.172 13.155 26.131 3.395 -0.088 -0.225 N14 B46 13 B46 C15 C15 C 0 1 Y N N 38.810 13.042 24.856 2.293 -0.798 -0.249 C15 B46 14 B46 N16 N16 N 0 1 N N N 39.239 11.958 24.040 2.296 -2.183 -0.439 N16 B46 15 B46 C17 C17 C 0 1 N N N 40.598 11.465 24.419 3.665 -2.690 -0.595 C17 B46 16 B46 C18 C18 C 0 1 N N N 41.119 10.471 23.351 3.623 -4.179 -0.946 C18 B46 17 B46 C19 C19 C 0 1 N N N 40.100 9.325 23.151 2.901 -4.940 0.170 C19 B46 18 B46 C20 C20 C 0 1 N N N 38.691 9.887 22.828 1.495 -4.361 0.345 C20 B46 19 B46 C21 C21 C 0 1 N N N 38.250 10.847 23.959 1.599 -2.867 0.658 C21 B46 20 B46 C22 C22 C 0 1 Y N N 38.993 14.530 28.215 4.398 2.156 0.027 C22 B46 21 B46 C23 C23 C 0 1 Y N N 39.527 13.573 29.129 4.158 3.519 0.242 C23 B46 22 B46 C24 C24 C 0 1 Y N N 39.754 13.958 30.470 5.243 4.376 0.291 C24 B46 23 B46 C25 C25 C 0 1 Y N N 39.449 15.272 30.870 6.518 3.864 0.129 C25 B46 24 B46 N26 N26 N 0 1 Y N N 38.946 16.158 29.984 6.714 2.575 -0.072 N26 B46 25 B46 C27 C27 C 0 1 Y N N 38.712 15.841 28.699 5.715 1.718 -0.122 C27 B46 26 B46 O28 O28 O 0 1 N N N 39.626 15.390 17.656 -6.660 0.975 -0.301 O28 B46 27 B46 C29 C29 C 0 1 N N N 40.913 14.916 17.158 -8.026 1.204 0.135 C29 B46 28 B46 C30 C30 C 0 1 N N N 40.822 14.656 15.709 -8.724 2.038 -0.857 C30 B46 29 B46 C31 C31 C 0 1 N N N 40.750 14.448 14.560 -9.281 2.704 -1.647 C31 B46 30 B46 HN3 HN3 H 0 1 N N N 37.244 15.796 18.412 -4.246 0.329 -0.675 HN3 B46 31 B46 H4 H4 H 0 1 N N N 35.674 14.115 19.115 -3.674 -0.381 1.998 H4 B46 32 B46 H4A H4A H 0 1 N N N 37.037 12.951 19.282 -4.203 -1.842 1.130 H4A B46 33 B46 H6 H6 H 0 1 N N N 38.365 12.945 21.635 -1.259 0.626 1.414 H6 B46 34 B46 H17 H17 H 0 1 N N N 41.288 12.319 24.488 4.166 -2.143 -1.395 H17 B46 35 B46 H17A H17A H 0 0 N N N 40.538 10.952 25.390 4.213 -2.552 0.337 H17A B46 36 B46 H18 H18 H 0 1 N N N 41.259 11.002 22.398 3.088 -4.317 -1.885 H18 B46 37 B46 H18A H18A H 0 0 N N N 42.076 10.048 23.689 4.640 -4.558 -1.047 H18A B46 38 B46 H19 H19 H 0 1 N N N 40.433 8.692 22.316 2.831 -5.995 -0.095 H19 B46 39 B46 H19A H19A H 0 0 N N N 40.041 8.740 24.081 3.458 -4.836 1.101 H19A B46 40 B46 H20 H20 H 0 1 N N N 38.723 10.434 21.874 0.926 -4.502 -0.574 H20 B46 41 B46 H20A H20A H 0 0 N N N 37.973 9.057 22.749 0.991 -4.871 1.167 H20A B46 42 B46 H21 H21 H 0 1 N N N 38.216 10.306 24.916 2.156 -2.728 1.584 H21 B46 43 B46 H21A H21A H 0 0 N N N 37.247 11.247 23.747 0.599 -2.449 0.769 H21A B46 44 B46 H23 H23 H 0 1 N N N 39.754 12.569 28.801 3.151 3.891 0.364 H23 B46 45 B46 H24 H24 H 0 1 N N N 40.157 13.251 31.180 5.096 5.433 0.455 H24 B46 46 B46 H25 H25 H 0 1 N N N 39.618 15.574 31.893 7.367 4.530 0.168 H25 B46 47 B46 H27 H27 H 0 1 N N N 38.308 16.585 28.028 5.916 0.670 -0.283 H27 B46 48 B46 H29 H29 H 0 1 N N N 41.681 15.682 17.344 -8.541 0.248 0.232 H29 B46 49 B46 H29A H29A H 0 0 N N N 41.184 13.985 17.678 -8.020 1.713 1.098 H29A B46 50 B46 H31 H31 H 0 1 N N N 40.685 14.260 13.519 -9.779 3.299 -2.355 H31 B46 51 B46 HN8 HN8 H 0 1 N N N 36.025 15.815 23.602 -0.173 -2.190 -1.457 HN8 B46 52 # 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 B46 C2 O1 DOUB N N 1 B46 O28 C2 SING N N 2 B46 C2 N3 SING N N 3 B46 N3 C4 SING N N 4 B46 N3 HN3 SING N N 5 B46 C4 C5 SING N N 6 B46 C4 H4 SING N N 7 B46 C4 H4A SING N N 8 B46 C5 N9 DOUB Y N 9 B46 C5 C6 SING Y N 10 B46 C6 C7 DOUB Y N 11 B46 C6 H6 SING N N 12 B46 N8 C7 SING Y N 13 B46 C7 C11 SING Y N 14 B46 N9 N8 SING Y N 15 B46 C11 C15 DOUB Y N 16 B46 C11 S12 SING Y N 17 B46 S12 C13 SING Y N 18 B46 N14 C13 DOUB Y N 19 B46 C13 C22 SING Y N 20 B46 C15 N14 SING Y N 21 B46 N16 C15 SING N N 22 B46 C21 N16 SING N N 23 B46 N16 C17 SING N N 24 B46 C18 C17 SING N N 25 B46 C17 H17 SING N N 26 B46 C17 H17A SING N N 27 B46 C19 C18 SING N N 28 B46 C18 H18 SING N N 29 B46 C18 H18A SING N N 30 B46 C20 C19 SING N N 31 B46 C19 H19 SING N N 32 B46 C19 H19A SING N N 33 B46 C20 C21 SING N N 34 B46 C20 H20 SING N N 35 B46 C20 H20A SING N N 36 B46 C21 H21 SING N N 37 B46 C21 H21A SING N N 38 B46 C22 C27 DOUB Y N 39 B46 C22 C23 SING Y N 40 B46 C23 C24 DOUB Y N 41 B46 C23 H23 SING N N 42 B46 C24 C25 SING Y N 43 B46 C24 H24 SING N N 44 B46 N26 C25 DOUB Y N 45 B46 C25 H25 SING N N 46 B46 C27 N26 SING Y N 47 B46 C27 H27 SING N N 48 B46 C29 O28 SING N N 49 B46 C30 C29 SING N N 50 B46 C29 H29 SING N N 51 B46 C29 H29A SING N N 52 B46 C31 C30 TRIP N N 53 B46 C31 H31 SING N N 54 B46 N8 HN8 SING N N 55 # 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 B46 SMILES ACDLabs 10.04 "O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4" B46 SMILES_CANONICAL CACTVS 3.341 "O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C" B46 SMILES CACTVS 3.341 "O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C" B46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4" B46 SMILES "OpenEye OEToolkits" 1.5.0 "C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4" B46 InChI InChI 1.03 "InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)" B46 InChIKey InChI 1.03 DJDJEDRAXXHMHQ-UHFFFAOYSA-N # 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 B46 "SYSTEMATIC NAME" ACDLabs 10.04 "prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate" B46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "prop-2-ynyl N-[[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B46 "Create component" 2009-02-11 RCSB B46 "Modify aromatic_flag" 2011-06-04 RCSB B46 "Modify descriptor" 2011-06-04 RCSB #