data_LJP # _chem_comp.id LJP _chem_comp.name "N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-06-21 _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 348.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJP _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 6O1V _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 LJP C1 C1 C 0 1 N N N 166.814 143.483 161.444 5.447 -1.219 0.139 C1 LJP 1 LJP O1 O1 O 0 1 N N N 167.306 142.749 163.723 4.156 0.783 -0.165 O1 LJP 2 LJP C2 C2 C 0 1 N N N 166.881 142.279 162.420 4.092 -0.523 0.368 C2 LJP 3 LJP N2 N1 N 0 1 N N N 164.175 137.599 165.014 -1.943 -0.368 -0.042 N2 LJP 4 LJP C3 C3 C 0 1 N N N 167.925 141.258 161.913 3.822 -0.497 1.875 C3 LJP 5 LJP O3 O2 O 0 1 N N N 165.034 137.375 167.139 -2.406 1.803 0.049 O3 LJP 6 LJP C4 C4 C 0 1 N N N 165.442 141.665 162.520 3.008 -1.357 -0.327 C4 LJP 7 LJP C5 C5 C 0 1 Y N N 165.337 140.672 163.525 1.725 -0.548 -0.240 C5 LJP 8 LJP C6 C6 C 0 1 Y N N 166.102 140.856 164.650 1.748 0.791 -0.206 C6 LJP 9 LJP C7 C7 C 0 1 N N N 166.999 141.956 164.896 3.017 1.614 -0.260 C7 LJP 10 LJP C8 C8 C 0 1 N N N 168.342 141.388 165.356 3.005 2.649 0.873 C8 LJP 11 LJP C16 C9 C 0 1 Y N N 163.681 134.988 167.374 -5.296 1.356 0.189 C16 LJP 12 LJP C15 C10 C 0 1 Y N N 162.842 133.996 167.082 -6.450 0.650 0.229 C15 LJP 13 LJP N4 N2 N 0 1 Y N N 162.349 134.218 165.861 -6.121 -0.658 0.172 N4 LJP 14 LJP N3 N3 N 0 1 Y N N 162.849 135.295 165.403 -4.846 -0.793 0.100 N3 LJP 15 LJP C14 C11 C 0 1 Y N N 163.690 135.792 166.312 -4.265 0.391 0.105 C14 LJP 16 LJP C13 C12 C 0 1 N N N 164.391 136.938 166.185 -2.814 0.658 0.036 C13 LJP 17 LJP C10 C13 C 0 1 Y N N 164.753 138.783 164.689 -0.582 -0.117 -0.106 C10 LJP 18 LJP S1 S1 S 0 1 Y N N 165.821 139.588 165.605 0.119 1.435 -0.096 S1 LJP 19 LJP C9 C14 C 0 1 N N N 166.454 142.909 166.015 3.053 2.372 -1.601 C9 LJP 20 LJP C11 C15 C 0 1 Y N N 164.569 139.514 163.563 0.383 -1.085 -0.189 C11 LJP 21 LJP C12 C16 C 0 1 N N N 163.701 139.018 162.616 0.075 -2.518 -0.223 C12 LJP 22 LJP O2 O3 O 0 1 N N N 163.333 137.842 162.713 0.002 -3.150 0.814 O2 LJP 23 LJP N1 N4 N 0 1 N N N 163.174 139.792 161.646 -0.127 -3.135 -1.404 N1 LJP 24 LJP H1 H1 H 0 1 N N N 166.492 143.134 160.452 6.234 -0.655 0.639 H1 LJP 25 LJP H2 H2 H 0 1 N N N 166.094 144.223 161.824 5.409 -2.230 0.546 H2 LJP 26 LJP H3 H3 H 0 1 N N N 167.809 143.946 161.364 5.655 -1.265 -0.930 H3 LJP 27 LJP H4 H4 H 0 1 N N N 167.971 140.405 162.606 4.617 0.054 2.377 H4 LJP 28 LJP H5 H5 H 0 1 N N N 167.635 140.903 160.913 2.866 -0.008 2.064 H5 LJP 29 LJP H6 H6 H 0 1 N N N 168.912 141.740 161.858 3.789 -1.518 2.256 H6 LJP 30 LJP H7 H7 H 0 1 N N N 164.731 142.472 162.748 3.278 -1.524 -1.369 H7 LJP 31 LJP H8 H8 H 0 1 N N N 165.185 141.213 161.551 2.893 -2.309 0.189 H8 LJP 32 LJP H10 H10 H 0 1 N N N 168.191 140.768 166.252 3.900 3.268 0.810 H10 LJP 33 LJP H11 H11 H 0 1 N N N 168.774 140.773 164.553 2.120 3.279 0.781 H11 LJP 34 LJP H12 H12 H 0 1 N N N 169.027 142.215 165.594 2.987 2.135 1.834 H12 LJP 35 LJP H13 H13 H 0 1 N N N 164.242 135.115 168.288 -5.186 2.430 0.211 H13 LJP 36 LJP H14 H14 H 0 1 N N N 162.602 133.159 167.721 -7.448 1.058 0.295 H14 LJP 37 LJP H15 H15 H 0 1 N N N 161.693 133.633 165.384 -6.757 -1.391 0.184 H15 LJP 38 LJP H16 H16 H 0 1 N N N 166.216 142.321 166.914 3.054 1.657 -2.423 H16 LJP 39 LJP H17 H17 H 0 1 N N N 167.219 143.661 166.261 2.176 3.015 -1.679 H17 LJP 40 LJP H18 H18 H 0 1 N N N 165.545 143.414 165.656 3.956 2.982 -1.649 H18 LJP 41 LJP H19 H19 H 0 1 N N N 162.495 139.413 161.017 -0.069 -2.632 -2.231 H19 LJP 42 LJP H20 H20 H 0 1 N N N 163.462 140.745 161.555 -0.331 -4.083 -1.427 H20 LJP 43 LJP H21 H21 H 0 1 N N N 163.551 137.185 164.351 -2.269 -1.281 -0.052 H21 LJP 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 LJP C1 C2 SING N N 1 LJP O1 C2 SING N N 2 LJP O1 C7 SING N N 3 LJP C2 C3 SING N N 4 LJP C2 C4 SING N N 5 LJP N2 C13 SING N N 6 LJP N2 C10 SING N N 7 LJP O3 C13 DOUB N N 8 LJP C4 C5 SING N N 9 LJP C5 C6 DOUB Y N 10 LJP C5 C11 SING Y N 11 LJP C6 C7 SING N N 12 LJP C6 S1 SING Y N 13 LJP C7 C8 SING N N 14 LJP C7 C9 SING N N 15 LJP C16 C15 DOUB Y N 16 LJP C16 C14 SING Y N 17 LJP C15 N4 SING Y N 18 LJP N4 N3 SING Y N 19 LJP N3 C14 DOUB Y N 20 LJP C14 C13 SING N N 21 LJP C10 S1 SING Y N 22 LJP C10 C11 DOUB Y N 23 LJP C11 C12 SING N N 24 LJP C12 O2 DOUB N N 25 LJP C12 N1 SING N N 26 LJP C1 H1 SING N N 27 LJP C1 H2 SING N N 28 LJP C1 H3 SING N N 29 LJP C3 H4 SING N N 30 LJP C3 H5 SING N N 31 LJP C3 H6 SING N N 32 LJP C4 H7 SING N N 33 LJP C4 H8 SING N N 34 LJP C8 H10 SING N N 35 LJP C8 H11 SING N N 36 LJP C8 H12 SING N N 37 LJP C16 H13 SING N N 38 LJP C15 H14 SING N N 39 LJP N4 H15 SING N N 40 LJP C9 H16 SING N N 41 LJP C9 H17 SING N N 42 LJP C9 H18 SING N N 43 LJP N1 H19 SING N N 44 LJP N1 H20 SING N N 45 LJP N2 H21 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 LJP SMILES ACDLabs 12.01 "CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C" LJP InChI InChI 1.03 "InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)" LJP InChIKey InChI 1.03 GHTGYZMBQPXTCQ-UHFFFAOYSA-N LJP SMILES_CANONICAL CACTVS 3.385 "CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1" LJP SMILES CACTVS 3.385 "CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1" LJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C" LJP SMILES "OpenEye OEToolkits" 2.0.7 "CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)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 LJP "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide" LJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-aminocarbonyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-3-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 LJP "Create component" 2019-02-22 RCSB LJP "Initial release" 2019-06-26 RCSB ##