data_JR6 # _chem_comp.id JR6 _chem_comp.name "2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _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 317.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR6 _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 5ORB _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 JR6 C01 C1 C 0 1 N N N -35.305 -7.260 0.303 7.311 1.703 0.511 C01 JR6 1 JR6 C03 C2 C 0 1 Y N N -33.309 -8.389 0.879 5.729 -0.006 0.027 C03 JR6 2 JR6 C04 C3 C 0 1 Y N N -32.456 -8.868 1.866 5.392 -1.303 -0.331 C04 JR6 3 JR6 C05 C4 C 0 1 Y N N -31.567 -9.889 1.577 4.065 -1.666 -0.445 C05 JR6 4 JR6 C06 C5 C 0 1 Y N N -31.531 -10.435 0.301 3.066 -0.732 -0.199 C06 JR6 5 JR6 C08 C6 C 0 1 N N N -29.352 -11.341 -1.526 0.494 0.339 0.068 C08 JR6 6 JR6 C09 C7 C 0 1 N N N -28.332 -10.292 -1.093 -0.992 0.104 -0.012 C09 JR6 7 JR6 C12 C8 C 0 1 Y N N -26.445 -9.574 0.459 -3.220 0.919 0.090 C12 JR6 8 JR6 C13 C9 C 0 1 Y N N -26.697 -8.226 0.695 -3.884 -0.268 0.168 C13 JR6 9 JR6 C14 C10 C 0 1 N N N -27.803 -7.162 0.669 -3.676 -1.746 0.415 C14 JR6 10 JR6 C15 C11 C 0 1 N N N -27.259 -5.965 1.408 -5.077 -2.303 0.743 C15 JR6 11 JR6 C16 C12 C 0 1 N N N -25.746 -6.139 1.378 -6.013 -1.316 0.013 C16 JR6 12 JR6 C17 C13 C 0 1 Y N N -25.497 -7.643 1.102 -5.239 -0.018 -0.065 C17 JR6 13 JR6 C20 C14 C 0 1 N N N -24.480 -11.061 0.596 -3.855 3.308 -0.354 C20 JR6 14 JR6 C21 C15 C 0 1 Y N N -32.381 -9.959 -0.683 3.404 0.566 0.161 C21 JR6 15 JR6 C22 C16 C 0 1 Y N N -33.268 -8.936 -0.394 4.732 0.926 0.279 C22 JR6 16 JR6 N11 N1 N 0 1 N N N -27.425 -10.562 0.015 -1.849 1.109 0.255 N11 JR6 17 JR6 N18 N2 N 0 1 Y N N -24.549 -8.614 1.118 -5.388 1.267 -0.276 N18 JR6 18 JR6 N19 N3 N 0 1 Y N N -25.160 -9.781 0.714 -4.132 1.879 -0.184 N19 JR6 19 JR6 O02 O1 O 0 1 N N N -34.206 -7.355 1.170 7.036 0.351 0.138 O02 JR6 20 JR6 O10 O2 O 0 1 N N N -28.291 -9.260 -1.664 -1.417 -0.991 -0.317 O10 JR6 21 JR6 S07 S1 S 0 1 N N N -30.366 -11.775 -0.083 1.372 -1.194 -0.343 S07 JR6 22 JR6 H1 H1 H 0 1 N N N -35.947 -6.422 0.614 6.885 2.378 -0.231 H1 JR6 23 JR6 H2 H2 H 0 1 N N N -34.948 -7.088 -0.723 6.867 1.908 1.486 H2 JR6 24 JR6 H3 H3 H 0 1 N N N -35.882 -8.196 0.338 8.389 1.854 0.563 H3 JR6 25 JR6 H4 H4 H 0 1 N N N -32.487 -8.444 2.859 6.169 -2.029 -0.522 H4 JR6 26 JR6 H5 H5 H 0 1 N N N -30.902 -10.260 2.343 3.803 -2.676 -0.725 H5 JR6 27 JR6 H6 H6 H 0 1 N N N -29.992 -10.932 -2.322 0.777 1.120 -0.637 H6 JR6 28 JR6 H7 H7 H 0 1 N N N -28.831 -12.236 -1.898 0.759 0.649 1.079 H7 JR6 29 JR6 H8 H8 H 0 1 N N N -28.045 -6.890 -0.369 -3.278 -2.227 -0.479 H8 JR6 30 JR6 H9 H9 H 0 1 N N N -28.707 -7.540 1.170 -3.002 -1.897 1.258 H9 JR6 31 JR6 H10 H10 H 0 1 N N N -27.551 -5.033 0.903 -5.195 -3.312 0.348 H10 JR6 32 JR6 H11 H11 H 0 1 N N N -27.626 -5.951 2.445 -5.258 -2.287 1.818 H11 JR6 33 JR6 H12 H12 H 0 1 N N N -25.308 -5.850 2.345 -6.240 -1.682 -0.989 H12 JR6 34 JR6 H13 H13 H 0 1 N N N -25.306 -5.525 0.578 -6.932 -1.176 0.581 H13 JR6 35 JR6 H14 H14 H 0 1 N N N -23.423 -10.943 0.877 -3.728 3.530 -1.413 H14 JR6 36 JR6 H15 H15 H 0 1 N N N -24.957 -11.792 1.265 -4.688 3.889 0.042 H15 JR6 37 JR6 H16 H16 H 0 1 N N N -24.546 -11.417 -0.443 -2.944 3.568 0.184 H16 JR6 38 JR6 H17 H17 H 0 1 N N N -32.352 -10.385 -1.675 2.629 1.292 0.356 H17 JR6 39 JR6 H18 H18 H 0 1 N N N -33.929 -8.563 -1.162 4.996 1.936 0.558 H18 JR6 40 JR6 H19 H19 H 0 1 N N N -27.475 -11.445 0.483 -1.511 1.965 0.563 H19 JR6 41 # 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 JR6 O10 C09 DOUB N N 1 JR6 C08 C09 SING N N 2 JR6 C08 S07 SING N N 3 JR6 C09 N11 SING N N 4 JR6 C21 C22 DOUB Y N 5 JR6 C21 C06 SING Y N 6 JR6 C22 C03 SING Y N 7 JR6 S07 C06 SING N N 8 JR6 N11 C12 SING N N 9 JR6 C06 C05 DOUB Y N 10 JR6 C01 O02 SING N N 11 JR6 C12 C13 DOUB Y N 12 JR6 C12 N19 SING Y N 13 JR6 C20 N19 SING N N 14 JR6 C14 C13 SING N N 15 JR6 C14 C15 SING N N 16 JR6 C13 C17 SING Y N 17 JR6 N19 N18 SING Y N 18 JR6 C03 O02 SING N N 19 JR6 C03 C04 DOUB Y N 20 JR6 C17 N18 DOUB Y N 21 JR6 C17 C16 SING N N 22 JR6 C16 C15 SING N N 23 JR6 C05 C04 SING Y N 24 JR6 C01 H1 SING N N 25 JR6 C01 H2 SING N N 26 JR6 C01 H3 SING N N 27 JR6 C04 H4 SING N N 28 JR6 C05 H5 SING N N 29 JR6 C08 H6 SING N N 30 JR6 C08 H7 SING N N 31 JR6 C14 H8 SING N N 32 JR6 C14 H9 SING N N 33 JR6 C15 H10 SING N N 34 JR6 C15 H11 SING N N 35 JR6 C16 H12 SING N N 36 JR6 C16 H13 SING N N 37 JR6 C20 H14 SING N N 38 JR6 C20 H15 SING N N 39 JR6 C20 H16 SING N N 40 JR6 C21 H17 SING N N 41 JR6 C22 H18 SING N N 42 JR6 N11 H19 SING N N 43 # 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 JR6 InChI InChI 1.03 "InChI=1S/C16H19N3O2S/c1-19-16(13-4-3-5-14(13)18-19)17-15(20)10-22-12-8-6-11(21-2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20)" JR6 InChIKey InChI 1.03 HLIFAMDWHQBTKJ-UHFFFAOYSA-N JR6 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1" JR6 SMILES CACTVS 3.385 "COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1" JR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC" JR6 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC" # 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 JR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JR6 "Create component" 2017-08-16 EBI JR6 "Initial release" 2017-09-13 RCSB #