data_LH7 # _chem_comp.id LH7 _chem_comp.name "1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F N3 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 2019-05-03 _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 351.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LH7 _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 5QP4 _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 LH7 N1 N1 N 0 1 Y N N -38.124 23.533 76.423 -1.382 1.021 0.284 N1 LH7 1 LH7 N3 N2 N 0 1 N N N -39.520 19.979 77.975 2.464 -0.753 -0.039 N3 LH7 2 LH7 C4 C1 C 0 1 Y N N -38.740 22.550 77.047 -0.110 0.743 0.208 C4 LH7 3 LH7 C5 C2 C 0 1 N N S -35.836 24.175 75.857 -3.573 -0.282 0.236 C5 LH7 4 LH7 C6 C3 C 0 1 N N N -34.602 23.613 75.135 -4.105 0.284 1.564 C6 LH7 5 LH7 C7 C4 C 0 1 N N N -33.907 24.812 74.546 -5.631 0.468 1.447 C7 LH7 6 LH7 C8 C5 C 0 1 N N N -36.521 24.967 74.732 -4.206 0.569 -0.895 C8 LH7 7 LH7 C10 C6 C 0 1 N N N -40.621 20.175 78.913 3.719 -1.499 -0.161 C10 LH7 8 LH7 C13 C7 C 0 1 Y N N -39.269 18.907 82.222 6.523 0.658 1.157 C13 LH7 9 LH7 C15 C8 C 0 1 Y N N -40.021 21.161 82.537 6.437 0.893 -1.228 C15 LH7 10 LH7 C1 C9 C 0 1 N N N -35.268 21.393 77.405 -1.607 -2.647 -0.076 C1 LH7 11 LH7 C11 C10 C 0 1 Y N N -40.213 20.119 80.364 4.881 -0.540 -0.108 C11 LH7 12 LH7 C12 C11 C 0 1 Y N N -39.661 18.965 80.894 5.458 -0.221 1.107 C12 LH7 13 LH7 C14 C12 C 0 1 Y N N -39.473 20.004 83.010 7.012 1.219 -0.011 C14 LH7 14 LH7 C16 C13 C 0 1 Y N N -40.395 21.207 81.202 5.376 0.010 -1.276 C16 LH7 15 LH7 C2 C14 C 0 1 Y N N -36.597 22.020 77.163 -1.250 -1.188 0.057 C2 LH7 16 LH7 C3 C15 C 0 1 Y N N -37.865 21.579 77.531 0.023 -0.656 0.062 C3 LH7 17 LH7 C9 C16 C 0 1 N N N -38.265 20.364 78.235 1.286 -1.407 -0.061 C9 LH7 18 LH7 F1 F1 F 0 1 N N N -39.102 19.944 84.320 8.050 2.082 0.037 F1 LH7 19 LH7 N2 N3 N 0 1 Y N N -36.786 23.229 76.476 -2.113 -0.168 0.192 N2 LH7 20 LH7 O1 O1 O 0 1 N N N -35.318 25.540 72.459 -6.363 2.093 -0.531 O1 LH7 21 LH7 O2 O2 O 0 1 N N N -35.100 27.139 74.304 -6.720 -0.320 -0.851 O2 LH7 22 LH7 O3 O3 O 0 1 N N N -37.518 19.784 79.032 1.265 -2.617 -0.182 O3 LH7 23 LH7 S1 S1 S 0 1 N N N -35.209 25.775 73.871 -5.941 0.750 -0.334 S1 LH7 24 LH7 H1 H1 H 0 1 N N N -39.712 19.537 77.099 2.481 0.212 0.058 H1 LH7 25 LH7 H2 H2 H 0 1 N N N -39.812 22.501 77.171 0.700 1.457 0.249 H2 LH7 26 LH7 H3 H3 H 0 1 N N N -35.493 24.889 76.620 -3.869 -1.325 0.130 H3 LH7 27 LH7 H4 H4 H 0 1 N N N -34.905 22.914 74.341 -3.881 -0.409 2.375 H4 LH7 28 LH7 H5 H5 H 0 1 N N N -33.942 23.096 75.846 -3.637 1.248 1.766 H5 LH7 29 LH7 H6 H6 H 0 1 N N N -33.200 24.506 73.761 -6.148 -0.431 1.783 H6 LH7 30 LH7 H7 H7 H 0 1 N N N -33.370 25.373 75.325 -5.955 1.330 2.030 H7 LH7 31 LH7 H8 H8 H 0 1 N N N -37.220 25.706 75.151 -3.719 1.541 -0.967 H8 LH7 32 LH7 H9 H9 H 0 1 N N N -37.065 24.288 74.058 -4.157 0.042 -1.848 H9 LH7 33 LH7 H10 H10 H 0 1 N N N -41.069 21.161 78.718 3.799 -2.212 0.659 H10 LH7 34 LH7 H11 H11 H 0 1 N N N -41.370 19.390 78.735 3.733 -2.034 -1.111 H11 LH7 35 LH7 H12 H12 H 0 1 N N N -38.813 18.015 82.625 6.971 0.910 2.106 H12 LH7 36 LH7 H13 H13 H 0 1 N N N -40.159 22.015 83.183 6.818 1.331 -2.139 H13 LH7 37 LH7 H14 H14 H 0 1 N N N -34.859 21.757 78.359 -1.655 -3.101 0.914 H14 LH7 38 LH7 H15 H15 H 0 1 N N N -35.381 20.300 77.448 -2.576 -2.740 -0.566 H15 LH7 39 LH7 H16 H16 H 0 1 N N N -34.583 21.659 76.587 -0.848 -3.154 -0.672 H16 LH7 40 LH7 H17 H17 H 0 1 N N N -39.534 18.098 80.263 5.076 -0.659 2.017 H17 LH7 41 LH7 H18 H18 H 0 1 N N N -40.837 22.110 80.808 4.930 -0.247 -2.225 H18 LH7 42 # # 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 LH7 O1 S1 DOUB N N 1 LH7 S1 O2 DOUB N N 2 LH7 S1 C7 SING N N 3 LH7 S1 C8 SING N N 4 LH7 C7 C6 SING N N 5 LH7 C8 C5 SING N N 6 LH7 C6 C5 SING N N 7 LH7 C5 N2 SING N N 8 LH7 N1 N2 SING Y N 9 LH7 N1 C4 DOUB Y N 10 LH7 N2 C2 SING Y N 11 LH7 C4 C3 SING Y N 12 LH7 C2 C1 SING N N 13 LH7 C2 C3 DOUB Y N 14 LH7 C3 C9 SING N N 15 LH7 N3 C9 SING N N 16 LH7 N3 C10 SING N N 17 LH7 C9 O3 DOUB N N 18 LH7 C10 C11 SING N N 19 LH7 C11 C12 DOUB Y N 20 LH7 C11 C16 SING Y N 21 LH7 C12 C13 SING Y N 22 LH7 C16 C15 DOUB Y N 23 LH7 C13 C14 DOUB Y N 24 LH7 C15 C14 SING Y N 25 LH7 C14 F1 SING N N 26 LH7 N3 H1 SING N N 27 LH7 C4 H2 SING N N 28 LH7 C5 H3 SING N N 29 LH7 C6 H4 SING N N 30 LH7 C6 H5 SING N N 31 LH7 C7 H6 SING N N 32 LH7 C7 H7 SING N N 33 LH7 C8 H8 SING N N 34 LH7 C8 H9 SING N N 35 LH7 C10 H10 SING N N 36 LH7 C10 H11 SING N N 37 LH7 C13 H12 SING N N 38 LH7 C15 H13 SING N N 39 LH7 C1 H14 SING N N 40 LH7 C1 H15 SING N N 41 LH7 C1 H16 SING N N 42 LH7 C12 H17 SING N N 43 LH7 C16 H18 SING N N 44 # # 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 LH7 SMILES ACDLabs 12.01 "n2n(C1CCS(C1)(=O)=O)c(C)c(c2)C(NCc3ccc(cc3)F)=O" LH7 InChI InChI 1.03 "InChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1" LH7 InChIKey InChI 1.03 CCMSFWYJLMKKKU-AWEZNQCLSA-N LH7 SMILES_CANONICAL CACTVS 3.385 "Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3CC[S](=O)(=O)C3" LH7 SMILES CACTVS 3.385 "Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3" LH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1[C@H]2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F" LH7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cnn1C2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F" # # 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 LH7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide" LH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-[(4-fluorophenyl)methyl]-5-methyl-pyrazole-4-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 LH7 "Create component" 2019-02-22 RCSB LH7 "Initial release" 2019-05-08 RCSB ##