data_JR5 # _chem_comp.id JR5 _chem_comp.name "(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F 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 2017-08-16 _chem_comp.pdbx_modified_date 2017-09-08 _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 392.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR5 _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 5OR9 _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 JR5 C01 C1 C 0 1 N N N 24.710 11.348 0.499 -1.899 0.229 -2.797 C01 JR5 1 JR5 C04 C2 C 0 1 Y N N 25.702 7.855 0.928 -4.242 -0.472 -0.137 C04 JR5 2 JR5 C05 C3 C 0 1 Y N N 26.928 8.423 0.547 -3.411 0.469 0.476 C05 JR5 3 JR5 C06 C4 C 0 1 Y N N 26.697 9.771 0.367 -2.458 0.835 -0.425 C06 JR5 4 JR5 C08 C5 C 0 1 N N N 28.840 10.610 -0.864 -0.156 1.419 -0.490 C08 JR5 5 JR5 C10 C6 C 0 1 N N S 29.664 11.830 -1.311 0.964 2.367 -0.148 C10 JR5 6 JR5 C11 C7 C 0 1 N N N 29.367 12.056 -2.539 1.245 3.300 -1.344 C11 JR5 7 JR5 C12 C8 C 0 1 N N N 30.712 12.198 -3.334 2.792 3.427 -1.331 C12 JR5 8 JR5 C13 C9 C 0 1 N N N 31.817 11.692 -2.396 3.216 2.009 -0.874 C13 JR5 9 JR5 C18 C10 C 0 1 Y N N 33.181 12.560 0.671 2.068 -1.090 0.629 C18 JR5 10 JR5 C19 C11 C 0 1 Y N N 34.393 12.283 1.304 3.058 -1.771 -0.056 C19 JR5 11 JR5 C20 C12 C 0 1 Y N N 35.257 13.331 1.640 2.795 -3.017 -0.594 C20 JR5 12 JR5 C21 C13 C 0 1 Y N N 34.903 14.669 1.334 1.540 -3.583 -0.445 C21 JR5 13 JR5 C23 C14 C 0 1 Y N N 33.683 14.945 0.689 0.550 -2.901 0.242 C23 JR5 14 JR5 C24 C15 C 0 1 Y N N 32.819 13.902 0.360 0.816 -1.655 0.778 C24 JR5 15 JR5 C25 C16 C 0 1 N N N 28.011 7.349 0.530 -3.885 0.719 1.891 C25 JR5 16 JR5 C26 C17 C 0 1 N N N 27.407 6.149 1.228 -5.329 0.176 1.936 C26 JR5 17 JR5 C27 C18 C 0 1 N N N 25.902 6.359 1.169 -5.316 -0.909 0.836 C27 JR5 18 JR5 F22 F1 F 0 1 N N N 35.766 15.702 1.671 1.282 -4.801 -0.970 F22 JR5 19 JR5 N02 N1 N 0 1 Y N N 25.359 10.005 0.593 -2.686 0.144 -1.565 N02 JR5 20 JR5 N03 N2 N 0 1 Y N N 24.761 8.859 0.936 -3.809 -0.667 -1.359 N03 JR5 21 JR5 N07 N3 N 0 1 N N N 27.654 10.875 -0.074 -1.431 1.755 -0.212 N07 JR5 22 JR5 N14 N4 N 0 1 N N N 31.263 11.490 -1.226 2.197 1.610 0.114 N14 JR5 23 JR5 O09 O1 O 0 1 N N N 29.136 9.521 -1.176 0.089 0.354 -1.015 O09 JR5 24 JR5 O16 O2 O 0 1 N N N 31.038 10.925 1.264 1.386 0.742 2.277 O16 JR5 25 JR5 O17 O3 O 0 1 N N N 32.734 9.854 0.154 3.791 0.506 1.640 O17 JR5 26 JR5 S15 S1 S 0 1 N N N 32.034 11.165 0.228 2.407 0.495 1.320 S15 JR5 27 JR5 H1 H1 H 0 1 N N N 23.645 11.260 0.758 -1.148 -0.561 -2.804 H1 JR5 28 JR5 H2 H2 H 0 1 N N N 25.201 12.042 1.197 -2.558 0.113 -3.658 H2 JR5 29 JR5 H3 H3 H 0 1 N N N 24.807 11.731 -0.528 -1.405 1.200 -2.847 H3 JR5 30 JR5 H4 H4 H 0 1 N N N 29.455 12.679 -0.644 0.697 2.956 0.729 H4 JR5 31 JR5 H5 H5 H 0 1 N N N 28.784 12.985 -2.619 0.904 2.848 -2.275 H5 JR5 32 JR5 H6 H6 H 0 1 N N N 28.779 11.219 -2.943 0.775 4.272 -1.194 H6 JR5 33 JR5 H7 H7 H 0 1 N N N 30.680 11.589 -4.250 3.175 3.648 -2.327 H7 JR5 34 JR5 H8 H8 H 0 1 N N N 30.889 13.251 -3.599 3.115 4.182 -0.613 H8 JR5 35 JR5 H9 H9 H 0 1 N N N 32.239 10.752 -2.782 3.214 1.322 -1.720 H9 JR5 36 JR5 H10 H10 H 0 1 N N N 32.615 12.445 -2.311 4.202 2.039 -0.411 H10 JR5 37 JR5 H11 H11 H 0 1 N N N 34.663 11.263 1.534 4.036 -1.328 -0.172 H11 JR5 38 JR5 H12 H12 H 0 1 N N N 36.195 13.120 2.133 3.568 -3.548 -1.129 H12 JR5 39 JR5 H13 H13 H 0 1 N N N 33.417 15.964 0.449 -0.428 -3.342 0.358 H13 JR5 40 JR5 H14 H14 H 0 1 N N N 31.879 14.111 -0.129 0.043 -1.123 1.314 H14 JR5 41 JR5 H15 H15 H 0 1 N N N 28.283 7.094 -0.505 -3.257 0.180 2.601 H15 JR5 42 JR5 H16 H16 H 0 1 N N N 28.905 7.697 1.069 -3.875 1.786 2.111 H16 JR5 43 JR5 H17 H17 H 0 1 N N N 27.686 5.221 0.708 -5.547 -0.265 2.909 H17 JR5 44 JR5 H18 H18 H 0 1 N N N 27.748 6.100 2.273 -6.045 0.964 1.702 H18 JR5 45 JR5 H19 H19 H 0 1 N N N 25.435 6.058 2.118 -6.284 -0.954 0.337 H19 JR5 46 JR5 H20 H20 H 0 1 N N N 25.465 5.776 0.345 -5.065 -1.879 1.265 H20 JR5 47 JR5 H21 H21 H 0 1 N N N 27.455 11.818 0.192 -1.636 2.637 0.137 H21 JR5 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 JR5 C12 C11 SING N N 1 JR5 C12 C13 SING N N 2 JR5 C11 C10 SING N N 3 JR5 C13 N14 SING N N 4 JR5 C10 N14 SING N N 5 JR5 C10 C08 SING N N 6 JR5 N14 S15 SING N N 7 JR5 O09 C08 DOUB N N 8 JR5 C08 N07 SING N N 9 JR5 N07 C06 SING N N 10 JR5 O17 S15 DOUB N N 11 JR5 S15 C18 SING N N 12 JR5 S15 O16 DOUB N N 13 JR5 C24 C18 DOUB Y N 14 JR5 C24 C23 SING Y N 15 JR5 C06 C05 DOUB Y N 16 JR5 C06 N02 SING Y N 17 JR5 C01 N02 SING N N 18 JR5 C25 C05 SING N N 19 JR5 C25 C26 SING N N 20 JR5 C05 C04 SING Y N 21 JR5 N02 N03 SING Y N 22 JR5 C18 C19 SING Y N 23 JR5 C23 C21 DOUB Y N 24 JR5 C04 N03 DOUB Y N 25 JR5 C04 C27 SING N N 26 JR5 C27 C26 SING N N 27 JR5 C19 C20 DOUB Y N 28 JR5 C21 C20 SING Y N 29 JR5 C21 F22 SING N N 30 JR5 C01 H1 SING N N 31 JR5 C01 H2 SING N N 32 JR5 C01 H3 SING N N 33 JR5 C10 H4 SING N N 34 JR5 C11 H5 SING N N 35 JR5 C11 H6 SING N N 36 JR5 C12 H7 SING N N 37 JR5 C12 H8 SING N N 38 JR5 C13 H9 SING N N 39 JR5 C13 H10 SING N N 40 JR5 C19 H11 SING N N 41 JR5 C20 H12 SING N N 42 JR5 C23 H13 SING N N 43 JR5 C24 H14 SING N N 44 JR5 C25 H15 SING N N 45 JR5 C25 H16 SING N N 46 JR5 C26 H17 SING N N 47 JR5 C26 H18 SING N N 48 JR5 C27 H19 SING N N 49 JR5 C27 H20 SING N N 50 JR5 N07 H21 SING N N 51 # 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 JR5 InChI InChI 1.03 "InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1" JR5 InChIKey InChI 1.03 ZYGWHQCDHVLXGI-INIZCTEOSA-N JR5 SMILES_CANONICAL CACTVS 3.385 "Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4" JR5 SMILES CACTVS 3.385 "Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4" JR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F" JR5 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c2c(n1)CCC2)NC(=O)C3CCCN3S(=O)(=O)c4ccc(cc4)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 JR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-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 JR5 "Create component" 2017-08-16 EBI JR5 "Initial release" 2017-09-13 RCSB #