data_4GG # _chem_comp.id 4GG _chem_comp.name "2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-10-07 _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 289.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4YQV _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 4GG O O1 O 0 1 N N N 6.235 -18.293 30.132 1.823 0.119 1.376 O 4GG 1 4GG C12 C1 C 0 1 N N N 7.401 -17.953 29.983 2.211 0.816 0.462 C12 4GG 2 4GG C13 C2 C 0 1 N N N 7.764 -16.510 30.529 3.373 0.368 -0.386 C13 4GG 3 4GG N1 N1 N 0 1 N N N 8.328 -18.778 29.456 1.599 1.988 0.201 N1 4GG 4 4GG C1 C3 C 0 1 N N N 9.753 -18.485 29.493 2.068 2.830 -0.902 C1 4GG 5 4GG C2 C4 C 0 1 N N N 7.936 -19.973 28.713 0.465 2.421 1.022 C2 4GG 6 4GG C3 C5 C 0 1 Y N N 8.072 -19.832 27.207 -0.817 1.907 0.419 C3 4GG 7 4GG C11 C6 C 0 1 Y N N 9.228 -19.664 26.425 -1.409 0.723 0.698 C11 4GG 8 4GG N3 N2 N 0 1 Y N N 8.847 -19.637 25.128 -2.534 0.639 -0.048 N3 4GG 9 4GG N2 N3 N 0 1 Y N N 7.493 -19.756 25.023 -2.633 1.811 -0.809 N2 4GG 10 4GG C4 C7 C 0 1 Y N N 7.012 -19.882 26.250 -1.607 2.572 -0.525 C4 4GG 11 4GG C5 C8 C 0 1 Y N N 9.661 -19.623 23.946 -3.440 -0.430 -0.058 C5 4GG 12 4GG C10 C9 C 0 1 Y N N 10.956 -19.109 24.001 -4.560 -0.385 -0.877 C10 4GG 13 4GG C9 C10 C 0 1 Y N N 11.812 -19.282 22.920 -5.451 -1.441 -0.885 C9 4GG 14 4GG C8 C11 C 0 1 Y N N 11.381 -19.942 21.784 -5.228 -2.542 -0.079 C8 4GG 15 4GG C7 C12 C 0 1 Y N N 10.081 -20.415 21.710 -4.112 -2.590 0.738 C7 4GG 16 4GG C6 C13 C 0 1 Y N N 9.216 -20.263 22.785 -3.215 -1.540 0.746 C6 4GG 17 4GG H1 H1 H 0 1 N N N 7.125 -16.192 31.366 3.052 0.276 -1.424 H1 4GG 18 4GG H2 H2 H 0 1 N N N 8.821 -16.411 30.816 4.177 1.101 -0.317 H2 4GG 19 4GG H4 H4 H 0 1 N N N 9.924 -17.569 30.077 1.539 2.559 -1.816 H4 4GG 20 4GG H5 H5 H 0 1 N N N 10.288 -19.324 29.962 1.877 3.877 -0.668 H5 4GG 21 4GG H6 H6 H 0 1 N N N 10.124 -18.341 28.468 3.138 2.679 -1.044 H6 4GG 22 4GG H7 H7 H 0 1 N N N 6.885 -20.197 28.947 0.576 2.026 2.032 H7 4GG 23 4GG H8 H8 H 0 1 N N N 8.571 -20.809 29.042 0.438 3.510 1.059 H8 4GG 24 4GG H9 H9 H 0 1 N N N 10.239 -19.573 26.794 -1.048 -0.022 1.392 H9 4GG 25 4GG H10 H10 H 0 1 N N N 5.967 -20.005 26.493 -1.402 3.543 -0.950 H10 4GG 26 4GG H11 H11 H 0 1 N N N 11.292 -18.579 24.880 -4.736 0.475 -1.506 H11 4GG 27 4GG H12 H12 H 0 1 N N N 12.820 -18.898 22.968 -6.323 -1.406 -1.521 H12 4GG 28 4GG H13 H13 H 0 1 N N N 12.057 -20.089 20.955 -5.926 -3.366 -0.086 H13 4GG 29 4GG H14 H14 H 0 1 N N N 9.738 -20.905 20.811 -3.941 -3.451 1.366 H14 4GG 30 4GG H15 H15 H 0 1 N N N 8.205 -20.637 22.725 -2.344 -1.578 1.383 H15 4GG 31 4GG S1 S1 S 0 1 N Y N ? ? ? 3.969 -1.240 0.206 S1 4GG 32 4GG C15 C15 C 0 1 N Y N ? ? ? 5.344 -1.605 -0.920 C15 4GG 33 4GG C16 C16 C 0 1 N Y N ? ? ? 5.965 -2.953 -0.546 C16 4GG 34 4GG H3 H3 H 0 1 N Y N ? ? ? 4.974 -1.647 -1.944 H3 4GG 35 4GG H16 H16 H 0 1 N Y N ? ? ? 6.098 -0.823 -0.837 H16 4GG 36 4GG H17 H17 H 0 1 N Y N ? ? ? 6.791 -3.173 -1.223 H17 4GG 37 4GG H18 H18 H 0 1 N Y N ? ? ? 6.335 -2.912 0.478 H18 4GG 38 4GG H19 H19 H 0 1 N Y N ? ? ? 5.210 -3.736 -0.628 H19 4GG 39 # 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 4GG C7 C8 DOUB Y N 1 4GG C7 C6 SING Y N 2 4GG C8 C9 SING Y N 3 4GG C6 C5 DOUB Y N 4 4GG C9 C10 DOUB Y N 5 4GG C5 C10 SING Y N 6 4GG C5 N3 SING N N 7 4GG N2 N3 SING Y N 8 4GG N2 C4 DOUB Y N 9 4GG N3 C11 SING Y N 10 4GG C4 C3 SING Y N 11 4GG C11 C3 DOUB Y N 12 4GG C3 C2 SING N N 13 4GG C2 N1 SING N N 14 4GG N1 C1 SING N N 15 4GG N1 C12 SING N N 16 4GG C12 O DOUB N N 17 4GG C12 C13 SING N N 18 4GG C13 H1 SING N N 19 4GG C13 H2 SING N N 20 4GG C1 H4 SING N N 21 4GG C1 H5 SING N N 22 4GG C1 H6 SING N N 23 4GG C2 H7 SING N N 24 4GG C2 H8 SING N N 25 4GG C11 H9 SING N N 26 4GG C4 H10 SING N N 27 4GG C10 H11 SING N N 28 4GG C9 H12 SING N N 29 4GG C8 H13 SING N N 30 4GG C7 H14 SING N N 31 4GG C6 H15 SING N N 32 4GG C13 S1 SING N N 33 4GG S1 C15 SING N N 34 4GG C15 C16 SING N N 35 4GG C15 H3 SING N N 36 4GG C15 H16 SING N N 37 4GG C16 H17 SING N N 38 4GG C16 H18 SING N N 39 4GG C16 H19 SING N N 40 # 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 4GG SMILES ACDLabs 12.01 "O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2" 4GG InChI InChI 1.03 "InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3" 4GG InChIKey InChI 1.03 PWEWVWHEVCEXNS-UHFFFAOYSA-N 4GG SMILES_CANONICAL CACTVS 3.385 "CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2" 4GG SMILES CACTVS 3.385 "CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2" 4GG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2" 4GG SMILES "OpenEye OEToolkits" 1.9.2 "CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2" # 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 4GG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide" 4GG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-ethylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]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 4GG "Create component" 2015-03-17 RCSB 4GG "Modify leaving atom flag" 2016-08-25 RCSB 4GG "Initial release" 2016-10-12 RCSB #