data_99R # _chem_comp.id 99R _chem_comp.name "6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 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 2018-02-07 _chem_comp.pdbx_modified_date 2019-02-01 _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 359.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99R _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 5Z8Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 99R C10 C1 C 0 1 Y N N -19.177 -7.329 76.828 1.660 2.512 -1.024 C10 99R 1 99R C20 C2 C 0 1 N N N -25.479 -6.046 75.014 -3.227 -1.065 1.460 C20 99R 2 99R C21 C3 C 0 1 N N N -25.714 -5.180 73.756 -2.888 0.065 2.437 C21 99R 3 99R C22 C4 C 0 1 N N N -25.103 -5.722 72.558 -3.592 1.349 1.991 C22 99R 4 99R C24 C5 C 0 1 N N N -23.608 -7.152 73.961 -3.438 0.635 -0.400 C24 99R 5 99R C01 C6 C 0 1 Y N N -21.454 -6.758 77.918 1.640 0.271 -0.247 C01 99R 6 99R C02 C7 C 0 1 Y N N -22.093 -5.967 79.036 2.442 -0.680 0.376 C02 99R 7 99R N03 N1 N 0 1 N N N -20.963 -5.270 79.775 3.676 -0.083 0.602 N03 99R 8 99R C04 C8 C 0 1 N N N -19.655 -5.620 79.090 3.664 1.205 0.165 C04 99R 9 99R C05 C9 C 0 1 Y N N -22.225 -7.585 76.963 0.319 0.069 -0.646 C05 99R 10 99R C06 C10 C 0 1 Y N N -23.778 -7.624 77.174 -0.238 -1.196 -0.396 C06 99R 11 99R C07 C11 C 0 1 Y N N -24.471 -6.828 78.285 0.539 -2.141 0.217 C07 99R 12 99R C08 C12 C 0 1 Y N N -23.631 -5.976 79.254 1.859 -1.913 0.605 C08 99R 13 99R C09 C13 C 0 1 Y N N -19.996 -6.591 77.908 2.341 1.475 -0.412 C09 99R 14 99R C11 C14 C 0 1 Y N N -19.932 -8.204 75.812 0.340 2.326 -1.434 C11 99R 15 99R C12 C15 C 0 1 Y N N -21.456 -8.340 75.872 -0.338 1.148 -1.263 C12 99R 16 99R O13 O1 O 0 1 N N N -18.577 -5.242 79.397 4.592 1.989 0.223 O13 99R 17 99R C14 C16 C 0 1 N N N -21.172 -4.409 80.897 4.819 -0.738 1.242 C14 99R 18 99R S15 S1 S 0 1 N N N -24.835 -8.514 76.049 -1.899 -1.557 -0.859 S15 99R 19 99R O16 O2 O 0 1 N N N -26.164 -8.682 76.623 -2.060 -1.074 -2.186 O16 99R 20 99R O17 O3 O 0 1 N N N -24.356 -9.844 75.661 -2.134 -2.909 -0.490 O17 99R 21 99R N18 N2 N 0 1 N N N -24.899 -7.437 74.717 -2.886 -0.633 0.097 N18 99R 22 99R C19 C17 C 0 1 N N N -21.578 -3.066 80.290 5.675 -1.424 0.176 C19 99R 23 99R C23 C18 C 0 1 N N S -23.728 -6.151 72.797 -3.094 1.748 0.600 C23 99R 24 99R N25 N3 N 0 1 N N N -23.185 -6.816 71.570 -3.746 2.997 0.185 N25 99R 25 99R H101 H1 H 0 0 N N N -18.102 -7.234 76.786 2.147 3.464 -1.179 H101 99R 26 99R H202 H2 H 0 0 N N N -24.779 -5.513 75.674 -2.651 -1.954 1.716 H202 99R 27 99R H201 H3 H 0 0 N N N -26.442 -6.176 75.529 -4.292 -1.290 1.516 H201 99R 28 99R H211 H4 H 0 0 N N N -25.295 -4.180 73.939 -3.226 -0.206 3.438 H211 99R 29 99R H212 H5 H 0 0 N N N -26.798 -5.098 73.587 -1.810 0.226 2.448 H212 99R 30 99R H222 H6 H 0 0 N N N -25.104 -4.948 71.777 -4.668 1.180 1.957 H222 99R 31 99R H221 H7 H 0 0 N N N -25.692 -6.587 72.218 -3.372 2.148 2.699 H221 99R 32 99R H241 H8 H 0 0 N N N -23.237 -8.104 73.553 -3.001 0.867 -1.372 H241 99R 33 99R H242 H9 H 0 0 N N N -22.877 -6.751 74.678 -4.520 0.550 -0.497 H242 99R 34 99R H071 H10 H 0 0 N N N -25.545 -6.865 78.388 0.109 -3.113 0.409 H071 99R 35 99R H081 H11 H 0 0 N N N -24.091 -5.410 80.050 2.424 -2.698 1.084 H081 99R 36 99R H111 H12 H 0 0 N N N -19.380 -8.729 75.047 -0.172 3.150 -1.909 H111 99R 37 99R H121 H13 H 0 0 N N N -21.981 -8.957 75.158 -1.360 1.050 -1.597 H121 99R 38 99R H141 H14 H 0 0 N N N -21.973 -4.800 81.542 5.418 0.006 1.765 H141 99R 39 99R H142 H15 H 0 0 N N N -20.247 -4.305 81.483 4.460 -1.482 1.953 H142 99R 40 99R H192 H16 H 0 0 N N N -21.759 -2.339 81.095 6.526 -1.912 0.651 H192 99R 41 99R H191 H17 H 0 0 N N N -20.771 -2.699 79.639 5.076 -2.169 -0.348 H191 99R 42 99R H193 H18 H 0 0 N N N -22.496 -3.194 79.698 6.035 -0.681 -0.536 H193 99R 43 99R H231 H19 H 0 0 N N N -23.107 -5.273 73.030 -2.014 1.893 0.628 H231 99R 44 99R H251 H20 H 0 0 N N N -22.243 -7.108 71.738 -3.539 3.745 0.830 H251 99R 45 99R H252 H21 H 0 0 N N N -23.746 -7.613 71.347 -3.483 3.248 -0.756 H252 99R 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 99R N25 C23 SING N N 1 99R C22 C23 SING N N 2 99R C22 C21 SING N N 3 99R C23 C24 SING N N 4 99R C21 C20 SING N N 5 99R C24 N18 SING N N 6 99R N18 C20 SING N N 7 99R N18 S15 SING N N 8 99R O17 S15 DOUB N N 9 99R C11 C12 DOUB Y N 10 99R C11 C10 SING Y N 11 99R C12 C05 SING Y N 12 99R S15 O16 DOUB N N 13 99R S15 C06 SING N N 14 99R C10 C09 DOUB Y N 15 99R C05 C06 DOUB Y N 16 99R C05 C01 SING Y N 17 99R C06 C07 SING Y N 18 99R C09 C01 SING Y N 19 99R C09 C04 SING N N 20 99R C01 C02 DOUB Y N 21 99R C07 C08 DOUB Y N 22 99R C02 C08 SING Y N 23 99R C02 N03 SING N N 24 99R C04 O13 DOUB N N 25 99R C04 N03 SING N N 26 99R N03 C14 SING N N 27 99R C19 C14 SING N N 28 99R C10 H101 SING N N 29 99R C20 H202 SING N N 30 99R C20 H201 SING N N 31 99R C21 H211 SING N N 32 99R C21 H212 SING N N 33 99R C22 H222 SING N N 34 99R C22 H221 SING N N 35 99R C24 H241 SING N N 36 99R C24 H242 SING N N 37 99R C07 H071 SING N N 38 99R C08 H081 SING N N 39 99R C11 H111 SING N N 40 99R C12 H121 SING N N 41 99R C14 H141 SING N N 42 99R C14 H142 SING N N 43 99R C19 H192 SING N N 44 99R C19 H191 SING N N 45 99R C19 H193 SING N N 46 99R C23 H231 SING N N 47 99R N25 H251 SING N N 48 99R N25 H252 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 99R InChI InChI 1.03 "InChI=1S/C18H21N3O3S/c1-2-21-15-8-9-16(13-6-3-7-14(17(13)15)18(21)22)25(23,24)20-10-4-5-12(19)11-20/h3,6-9,12H,2,4-5,10-11,19H2,1H3/t12-/m0/s1" 99R InChIKey InChI 1.03 FVVCJWPWULZKFU-LBPRGKRZSA-N 99R SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](N)C4" 99R SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](N)C4" 99R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H](C4)N" 99R SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC(C4)N" # 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 99R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(3~{S})-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 99R "Create component" 2018-02-07 PDBJ 99R "Initial release" 2019-02-06 RCSB #