data_JYS # _chem_comp.id JYS _chem_comp.name "1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Br F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-23 _chem_comp.pdbx_modified_date 2019-01-11 _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 458.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYS _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 6MUG _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 JYS C01 C1 C 0 1 Y N N 64.695 176.041 -11.970 6.412 0.072 -0.500 C01 JYS 1 JYS C02 C2 C 0 1 Y N N 64.202 176.706 -10.717 5.990 -1.239 -0.415 C02 JYS 2 JYS C03 C3 C 0 1 Y N N 64.305 175.977 -9.326 4.650 -1.523 -0.164 C03 JYS 3 JYS C04 C4 C 0 1 Y N N 64.855 174.700 -9.205 3.743 -0.465 -0.002 C04 JYS 4 JYS C05 C5 C 0 1 Y N N 65.378 173.992 -10.528 4.182 0.854 -0.091 C05 JYS 5 JYS C06 C6 C 0 1 Y N N 65.279 174.684 -11.864 5.514 1.115 -0.339 C06 JYS 6 JYS C07 C7 C 0 1 Y N N 64.215 175.422 -7.180 2.646 -2.459 0.212 C07 JYS 7 JYS C08 C8 C 0 1 Y N N 64.796 174.361 -7.862 2.431 -1.093 0.245 C08 JYS 8 JYS C09 C9 C 0 1 N N N 65.248 173.085 -7.136 1.159 -0.410 0.477 C09 JYS 9 JYS C10 C10 C 0 1 N N N 64.892 171.708 -7.690 -0.103 -1.198 0.581 C10 JYS 10 JYS C11 C11 C 0 1 N N N 66.985 170.415 -6.764 -2.530 -1.313 0.883 C11 JYS 11 JYS C12 C12 C 0 1 N N N 68.078 169.563 -7.430 -3.518 -1.038 -0.257 C12 JYS 12 JYS C13 C13 C 0 1 N N N 66.424 168.835 -9.035 -2.367 1.167 -0.722 C13 JYS 13 JYS C14 C14 C 0 1 N N N 65.353 169.255 -8.043 -1.372 0.889 0.421 C14 JYS 14 JYS C15 C15 C 0 1 N N N 68.406 167.274 -8.599 -4.793 1.046 -0.417 C15 JYS 15 JYS C16 C16 C 0 1 Y N N 67.850 166.256 -9.620 -6.040 0.264 -0.280 C16 JYS 16 JYS C17 C17 C 0 1 Y N N 67.351 164.889 -9.164 -7.120 0.785 0.435 C17 JYS 17 JYS C18 C18 C 0 1 Y N N 66.803 163.903 -10.193 -8.281 0.049 0.558 C18 JYS 18 JYS C19 C19 C 0 1 Y N N 66.751 164.280 -11.670 -8.376 -1.202 -0.025 C19 JYS 19 JYS C20 C20 C 0 1 Y N N 67.249 165.643 -12.130 -7.309 -1.724 -0.735 C20 JYS 20 JYS C21 C21 C 0 1 Y N N 67.796 166.625 -11.102 -6.145 -0.997 -0.871 C21 JYS 21 JYS F22 F1 F 0 1 N N N 63.656 177.953 -10.780 6.876 -2.247 -0.574 F22 JYS 22 JYS N23 N1 N 0 1 Y N N 63.918 176.404 -8.083 3.946 -2.704 -0.027 N23 JYS 23 JYS N24 N2 N 0 1 N N N 65.726 170.532 -7.491 -1.291 -0.564 0.627 N24 JYS 24 JYS N25 N3 N 0 1 N N N 67.663 168.515 -8.356 -3.603 0.415 -0.464 N25 JYS 25 JYS O26 O1 O 0 1 N N N 65.856 173.169 -6.121 1.131 0.800 0.587 O26 JYS 26 JYS O27 O2 O 0 1 N N N 63.896 171.588 -8.321 -0.060 -2.410 0.624 O27 JYS 27 JYS O28 O3 O 0 1 N N N 69.419 167.059 -8.022 -4.841 2.259 -0.486 O28 JYS 28 JYS BR BR1 BR 0 0 N N N 66.161 172.218 -10.538 2.958 2.279 0.128 BR JYS 29 JYS H1 H1 H 0 1 N N N 64.625 176.540 -12.925 7.454 0.288 -0.690 H1 JYS 30 JYS H2 H2 H 0 1 N N N 65.637 174.185 -12.752 5.857 2.137 -0.408 H2 JYS 31 JYS H3 H3 H 0 1 N N N 64.029 175.464 -6.117 1.886 -3.213 0.358 H3 JYS 32 JYS H4 H4 H 0 1 N N N 67.388 171.429 -6.626 -2.963 -0.990 1.829 H4 JYS 33 JYS H5 H5 H 0 1 N N N 66.765 169.971 -5.782 -2.309 -2.380 0.926 H5 JYS 34 JYS H6 H6 H 0 1 N N N 68.651 169.080 -6.625 -3.167 -1.517 -1.170 H6 JYS 35 JYS H7 H7 H 0 1 N N N 68.734 170.249 -7.986 -4.500 -1.430 0.008 H7 JYS 36 JYS H8 H8 H 0 1 N N N 66.603 169.659 -9.741 -2.589 2.234 -0.762 H8 JYS 37 JYS H9 H9 H 0 1 N N N 66.076 167.949 -9.586 -1.934 0.845 -1.669 H9 JYS 38 JYS H10 H10 H 0 1 N N N 64.383 169.340 -8.556 -0.390 1.279 0.154 H10 JYS 39 JYS H11 H11 H 0 1 N N N 65.278 168.509 -7.238 -1.723 1.368 1.336 H11 JYS 40 JYS H12 H12 H 0 1 N N N 67.385 164.620 -8.119 -7.047 1.761 0.890 H12 JYS 41 JYS H13 H13 H 0 1 N N N 66.450 162.934 -9.873 -9.117 0.451 1.111 H13 JYS 42 JYS H14 H14 H 0 1 N N N 66.360 163.578 -12.391 -9.287 -1.773 0.074 H14 JYS 43 JYS H15 H15 H 0 1 N N N 67.215 165.911 -13.176 -7.389 -2.701 -1.187 H15 JYS 44 JYS H16 H16 H 0 1 N N N 68.150 167.593 -11.424 -5.313 -1.405 -1.425 H16 JYS 45 JYS H17 H17 H 0 1 N N N 63.491 177.284 -7.873 4.337 -3.589 -0.095 H17 JYS 46 # 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 JYS C20 C19 DOUB Y N 1 JYS C20 C21 SING Y N 2 JYS C01 C06 DOUB Y N 3 JYS C01 C02 SING Y N 4 JYS C06 C05 SING Y N 5 JYS C19 C18 SING Y N 6 JYS C21 C16 DOUB Y N 7 JYS F22 C02 SING N N 8 JYS C02 C03 DOUB Y N 9 JYS BR C05 SING N N 10 JYS C05 C04 DOUB Y N 11 JYS C18 C17 DOUB Y N 12 JYS C16 C17 SING Y N 13 JYS C16 C15 SING N N 14 JYS C03 C04 SING Y N 15 JYS C03 N23 SING Y N 16 JYS C04 C08 SING Y N 17 JYS C13 N25 SING N N 18 JYS C13 C14 SING N N 19 JYS C15 N25 SING N N 20 JYS C15 O28 DOUB N N 21 JYS N25 C12 SING N N 22 JYS O27 C10 DOUB N N 23 JYS N23 C07 SING Y N 24 JYS C14 N24 SING N N 25 JYS C08 C07 DOUB Y N 26 JYS C08 C09 SING N N 27 JYS C10 N24 SING N N 28 JYS C10 C09 SING N N 29 JYS N24 C11 SING N N 30 JYS C12 C11 SING N N 31 JYS C09 O26 DOUB N N 32 JYS C01 H1 SING N N 33 JYS C06 H2 SING N N 34 JYS C07 H3 SING N N 35 JYS C11 H4 SING N N 36 JYS C11 H5 SING N N 37 JYS C12 H6 SING N N 38 JYS C12 H7 SING N N 39 JYS C13 H8 SING N N 40 JYS C13 H9 SING N N 41 JYS C14 H10 SING N N 42 JYS C14 H11 SING N N 43 JYS C17 H12 SING N N 44 JYS C18 H13 SING N N 45 JYS C19 H14 SING N N 46 JYS C20 H15 SING N N 47 JYS C21 H16 SING N N 48 JYS N23 H17 SING N N 49 # 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 JYS SMILES ACDLabs 12.01 "c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c4ccccc4)=O)Br" JYS InChI InChI 1.03 "InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2" JYS InChIKey InChI 1.03 FHPUNKHJTFLQMK-UHFFFAOYSA-N JYS SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4" JYS SMILES CACTVS 3.385 "Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4" JYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br" JYS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br" # 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 JYS "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione" JYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-bromanyl-7-fluoranyl-1~{H}-indol-3-yl)-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JYS "Create component" 2018-10-23 RCSB JYS "Initial release" 2019-01-16 RCSB #