data_B0H # _chem_comp.id B0H _chem_comp.name "~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _chem_comp.pdbx_modified_date 2018-06-22 _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 348.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0H _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 5OWA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B0H CAA C1 C 0 1 N N N 2.589 7.133 47.382 5.994 3.134 -0.946 CAA B0H 1 B0H CAB C2 C 0 1 N N N 7.196 6.670 49.260 5.600 -1.324 1.301 CAB B0H 2 B0H CAC C3 C 0 1 N N N 2.611 15.518 54.241 -3.318 3.132 1.070 CAC B0H 3 B0H CAD C4 C 0 1 N N N 2.043 18.887 50.610 -7.444 0.500 0.056 CAD B0H 4 B0H CAF C5 C 0 1 Y N N 7.057 13.722 51.328 -1.301 -2.545 -0.061 CAF B0H 5 B0H CAG C6 C 0 1 N N N 2.266 17.170 52.409 -5.399 1.822 0.621 CAG B0H 6 B0H CAH C7 C 0 1 N N N 5.588 15.547 50.343 -3.016 -1.188 -1.262 CAH B0H 7 B0H CAI C8 C 0 1 N N N 4.095 15.495 52.217 -3.190 0.963 -0.166 CAI B0H 8 B0H CAJ C9 C 0 1 N N N 3.803 17.136 50.444 -5.191 -0.313 -0.657 CAJ B0H 9 B0H CAP C10 C 0 1 N N N 6.005 9.530 49.903 2.807 -0.580 0.095 CAP B0H 10 B0H CAQ C11 C 0 1 Y N N 3.907 7.466 48.097 5.417 1.841 -0.430 CAQ B0H 11 B0H CAR C12 C 0 1 Y N N 6.023 14.069 50.541 -1.628 -1.440 -0.733 CAR B0H 12 B0H CAS C13 C 0 1 Y N N 5.856 7.290 48.924 5.246 -0.074 0.537 CAS B0H 13 B0H CAT C14 C 0 1 Y N N 5.908 11.854 50.208 0.513 -0.914 -0.396 CAT B0H 14 B0H CAU C15 C 0 1 Y N N 5.404 8.518 49.243 4.024 0.236 0.018 CAU B0H 15 B0H CAV C16 C 0 1 N N S 2.669 15.736 52.734 -3.907 1.725 0.951 CAV B0H 16 B0H CAW C17 C 0 1 N N R 2.378 17.424 50.903 -5.967 0.411 0.445 CAW B0H 17 B0H NAK N1 N 0 1 Y N N 4.933 6.634 48.227 6.073 0.935 0.245 NAK B0H 18 B0H NAL N2 N 0 1 Y N N 5.390 13.056 49.919 -0.636 -0.584 -0.898 NAL B0H 19 B0H NAM N3 N 0 1 N N N 5.430 10.736 49.669 1.665 -0.142 -0.469 NAM B0H 20 B0H NAX N4 N 0 1 N N N 4.199 15.755 50.765 -3.770 -0.380 -0.294 NAX B0H 21 B0H OAE O1 O 0 1 N N N 6.971 9.361 50.642 2.830 -1.653 0.669 OAE B0H 22 B0H OAN O2 O 0 1 Y N N 4.159 8.637 48.720 4.150 1.442 -0.583 OAN B0H 23 B0H SAO S1 S 0 1 Y N N 7.227 12.061 51.267 0.402 -2.436 0.377 SAO B0H 24 B0H H1 H1 H 0 1 N N N 2.630 6.103 46.998 6.391 2.979 -1.949 H1 B0H 25 B0H H2 H2 H 0 1 N N N 1.753 7.227 48.091 5.213 3.893 -0.978 H2 B0H 26 B0H H3 H3 H 0 1 N N N 2.439 7.831 46.545 6.795 3.464 -0.285 H3 B0H 27 B0H H4 H4 H 0 1 N N N 7.244 5.653 48.844 5.941 -2.090 0.605 H4 B0H 28 B0H H5 H5 H 0 1 N N N 8.002 7.281 48.827 6.393 -1.102 2.014 H5 B0H 29 B0H H6 H6 H 0 1 N N N 7.316 6.626 50.353 4.721 -1.684 1.835 H6 B0H 30 B0H H7 H7 H 0 1 N N N 1.586 15.694 54.598 -3.830 3.675 1.863 H7 B0H 31 B0H H8 H8 H 0 1 N N N 2.908 14.485 54.474 -2.255 3.062 1.305 H8 B0H 32 B0H H9 H9 H 0 1 N N N 3.298 16.218 54.739 -3.447 3.661 0.125 H9 B0H 33 B0H H10 H10 H 0 1 N N N 1.015 19.101 50.939 -7.847 -0.504 -0.072 H10 B0H 34 B0H H11 H11 H 0 1 N N N 2.745 19.539 51.151 -7.997 1.016 0.842 H11 B0H 35 B0H H12 H12 H 0 1 N N N 2.128 19.073 49.529 -7.541 1.053 -0.879 H12 B0H 36 B0H H13 H13 H 0 1 N N N 7.672 14.400 51.901 -1.966 -3.362 0.177 H13 B0H 37 B0H H14 H14 H 0 1 N N N 2.930 17.864 52.945 -5.920 2.326 1.435 H14 B0H 38 B0H H15 H15 H 0 1 N N N 1.227 17.337 52.729 -5.532 2.387 -0.302 H15 B0H 39 B0H H16 H16 H 0 1 N N N 6.245 16.197 50.940 -2.953 -0.654 -2.210 H16 B0H 40 B0H H17 H17 H 0 1 N N N 5.682 15.809 49.279 -3.525 -2.140 -1.414 H17 B0H 41 B0H H18 H18 H 0 1 N N N 4.374 14.449 52.413 -3.309 1.501 -1.106 H18 B0H 42 B0H H19 H19 H 0 1 N N N 4.786 16.165 52.750 -2.130 0.880 0.073 H19 B0H 43 B0H H20 H20 H 0 1 N N N 4.490 17.832 50.948 -5.584 -1.323 -0.775 H20 B0H 44 B0H H21 H21 H 0 1 N N N 3.866 17.283 49.356 -5.300 0.231 -1.595 H21 B0H 45 B0H H22 H22 H 0 1 N N N 1.979 15.039 52.236 -3.777 1.195 1.895 H22 B0H 46 B0H H23 H23 H 0 1 N N N 1.676 16.770 50.365 -5.870 -0.140 1.381 H23 B0H 47 B0H H24 H24 H 0 1 N N N 4.626 10.786 49.076 1.647 0.713 -0.927 H24 B0H 48 # 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 B0H CAA CAQ SING N N 1 B0H CAQ NAK DOUB Y N 2 B0H CAQ OAN SING Y N 3 B0H NAK CAS SING Y N 4 B0H OAN CAU SING Y N 5 B0H CAS CAU DOUB Y N 6 B0H CAS CAB SING N N 7 B0H CAU CAP SING N N 8 B0H NAM CAP SING N N 9 B0H NAM CAT SING N N 10 B0H CAP OAE DOUB N N 11 B0H NAL CAT DOUB Y N 12 B0H NAL CAR SING Y N 13 B0H CAT SAO SING Y N 14 B0H CAH CAR SING N N 15 B0H CAH NAX SING N N 16 B0H CAJ NAX SING N N 17 B0H CAJ CAW SING N N 18 B0H CAR CAF DOUB Y N 19 B0H CAD CAW SING N N 20 B0H NAX CAI SING N N 21 B0H CAW CAG SING N N 22 B0H SAO CAF SING Y N 23 B0H CAI CAV SING N N 24 B0H CAG CAV SING N N 25 B0H CAV CAC SING N N 26 B0H CAA H1 SING N N 27 B0H CAA H2 SING N N 28 B0H CAA H3 SING N N 29 B0H CAB H4 SING N N 30 B0H CAB H5 SING N N 31 B0H CAB H6 SING N N 32 B0H CAC H7 SING N N 33 B0H CAC H8 SING N N 34 B0H CAC H9 SING N N 35 B0H CAD H10 SING N N 36 B0H CAD H11 SING N N 37 B0H CAD H12 SING N N 38 B0H CAF H13 SING N N 39 B0H CAG H14 SING N N 40 B0H CAG H15 SING N N 41 B0H CAH H16 SING N N 42 B0H CAH H17 SING N N 43 B0H CAI H18 SING N N 44 B0H CAI H19 SING N N 45 B0H CAJ H20 SING N N 46 B0H CAJ H21 SING N N 47 B0H CAV H22 SING N N 48 B0H CAW H23 SING N N 49 B0H NAM H24 SING N N 50 # 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 B0H InChI InChI 1.03 "InChI=1S/C17H24N4O2S/c1-10-5-11(2)7-21(6-10)8-14-9-24-17(19-14)20-16(22)15-12(3)18-13(4)23-15/h9-11H,5-8H2,1-4H3,(H,19,20,22)/t10-,11+" B0H InChIKey InChI 1.03 CNBKQIUIQRBCJT-PHIMTYICSA-N B0H SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2" B0H SMILES CACTVS 3.385 "C[CH]1C[CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2" B0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3C[C@@H](C[C@@H](C3)C)C" B0H SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3)C)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 B0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0H "Create component" 2017-09-01 EBI B0H "Initial release" 2018-06-27 RCSB #