data_99O # _chem_comp.id 99O _chem_comp.name "1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O4 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 360.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99O _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 5Z8R _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 99O C10 C1 C 0 1 Y N N -19.104 -7.369 76.853 1.670 2.501 -1.054 C10 99O 1 99O C20 C2 C 0 1 N N N -25.476 -5.943 74.986 -3.213 -1.076 1.458 C20 99O 2 99O C21 C3 C 0 1 N N N -25.751 -5.097 73.726 -2.876 0.056 2.433 C21 99O 3 99O C22 C4 C 0 1 N N N -24.622 -4.968 72.818 -3.582 1.338 1.985 C22 99O 4 99O C24 C5 C 0 1 N N N -23.633 -7.026 73.885 -3.428 0.620 -0.405 C24 99O 5 99O C01 C6 C 0 1 Y N N -21.369 -6.762 77.914 1.650 0.268 -0.255 C01 99O 6 99O C02 C7 C 0 1 Y N N -22.005 -5.973 79.036 2.450 -0.676 0.381 C02 99O 7 99O N03 N1 N 0 1 N N N -20.892 -5.286 79.817 3.679 -0.072 0.614 N03 99O 8 99O C04 C8 C 0 1 N N N -19.580 -5.655 79.145 3.672 1.206 0.150 C04 99O 9 99O C05 C9 C 0 1 Y N N -22.140 -7.592 76.935 0.328 0.062 -0.652 C05 99O 10 99O C06 C10 C 0 1 Y N N -23.697 -7.600 77.131 -0.225 -1.204 -0.400 C06 99O 11 99O C07 C11 C 0 1 Y N N -24.379 -6.785 78.255 0.555 -2.147 0.213 C07 99O 12 99O C08 C12 C 0 1 Y N N -23.540 -5.958 79.237 1.869 -1.909 0.613 C08 99O 13 99O C09 C13 C 0 1 Y N N -19.911 -6.614 77.942 2.351 1.470 -0.432 C09 99O 14 99O C11 C14 C 0 1 Y N N -19.852 -8.228 75.810 0.350 2.310 -1.463 C11 99O 15 99O C12 C15 C 0 1 Y N N -21.380 -8.348 75.833 -0.328 1.135 -1.280 C12 99O 16 99O O13 O1 O 0 1 N N N -18.502 -5.300 79.486 4.599 1.992 0.206 O13 99O 17 99O C14 C16 C 0 1 N N N -21.133 -4.418 80.951 4.819 -0.719 1.268 C14 99O 18 99O S15 S1 S 0 1 N N N -24.810 -8.424 76.022 -1.886 -1.570 -0.861 S15 99O 19 99O O16 O2 O 0 1 N N N -26.118 -8.511 76.672 -2.049 -1.090 -2.188 O16 99O 20 99O O17 O3 O 0 1 N N N -24.431 -9.778 75.610 -2.117 -2.921 -0.488 O17 99O 21 99O N18 N2 N 0 1 N N N -24.886 -7.333 74.705 -2.874 -0.646 0.094 N18 99O 22 99O C19 C17 C 0 1 N N N -21.580 -3.067 80.362 5.688 -1.408 0.214 C19 99O 23 99O C23 C18 C 0 1 N N S -23.914 -6.232 72.589 -3.086 1.736 0.593 C23 99O 24 99O O25 O4 O 0 1 N N N -24.745 -7.019 71.719 -3.723 2.949 0.188 O25 99O 25 99O H101 H1 H 0 0 N N N -18.027 -7.294 76.825 2.157 3.451 -1.219 H101 99O 26 99O H201 H2 H 0 0 N N N -24.768 -5.392 75.622 -2.636 -1.964 1.715 H201 99O 27 99O H202 H3 H 0 0 N N N -26.426 -6.076 75.525 -4.278 -1.303 1.515 H202 99O 28 99O H211 H4 H 0 0 N N N -26.047 -4.088 74.049 -3.213 -0.213 3.434 H211 99O 29 99O H212 H5 H 0 0 N N N -26.581 -5.564 73.175 -1.798 0.219 2.444 H212 99O 30 99O H221 H6 H 0 0 N N N -23.913 -4.243 73.244 -4.658 1.167 1.951 H221 99O 31 99O H222 H7 H 0 0 N N N -24.992 -4.595 71.852 -3.364 2.139 2.691 H222 99O 32 99O H241 H8 H 0 0 N N N -23.156 -7.979 73.611 -2.992 0.851 -1.377 H241 99O 33 99O H242 H9 H 0 0 N N N -22.945 -6.437 74.510 -4.510 0.533 -0.502 H242 99O 34 99O H071 H10 H 0 0 N N N -25.455 -6.798 78.349 0.128 -3.120 0.406 H071 99O 35 99O H081 H11 H 0 0 N N N -23.999 -5.391 80.033 2.434 -2.689 1.103 H081 99O 36 99O H111 H12 H 0 0 N N N -19.289 -8.753 75.052 -0.161 3.129 -1.947 H111 99O 37 99O H121 H13 H 0 0 N N N -21.905 -8.943 75.100 -1.350 1.034 -1.614 H121 99O 38 99O H142 H14 H 0 0 N N N -21.923 -4.836 81.592 5.411 0.032 1.792 H142 99O 39 99O H141 H15 H 0 0 N N N -20.212 -4.293 81.539 4.457 -1.459 1.982 H141 99O 40 99O H193 H16 H 0 0 N N N -21.780 -2.358 81.179 5.096 -2.159 -0.310 H193 99O 41 99O H191 H17 H 0 0 N N N -20.784 -2.667 79.717 6.050 -0.668 -0.499 H191 99O 42 99O H192 H18 H 0 0 N N N -22.495 -3.211 79.769 6.536 -1.890 0.701 H192 99O 43 99O H231 H19 H 0 0 N N N -22.953 -6.026 72.096 -2.006 1.883 0.620 H231 99O 44 99O H251 H20 H 0 0 N N N -24.322 -7.851 71.544 -3.553 3.698 0.776 H251 99O 45 # 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 99O O25 C23 SING N N 1 99O C23 C22 SING N N 2 99O C23 C24 SING N N 3 99O C22 C21 SING N N 4 99O C21 C20 SING N N 5 99O C24 N18 SING N N 6 99O N18 C20 SING N N 7 99O N18 S15 SING N N 8 99O O17 S15 DOUB N N 9 99O C11 C12 DOUB Y N 10 99O C11 C10 SING Y N 11 99O C12 C05 SING Y N 12 99O S15 O16 DOUB N N 13 99O S15 C06 SING N N 14 99O C10 C09 DOUB Y N 15 99O C05 C06 DOUB Y N 16 99O C05 C01 SING Y N 17 99O C06 C07 SING Y N 18 99O C01 C09 SING Y N 19 99O C01 C02 DOUB Y N 20 99O C09 C04 SING N N 21 99O C07 C08 DOUB Y N 22 99O C02 C08 SING Y N 23 99O C02 N03 SING N N 24 99O C04 O13 DOUB N N 25 99O C04 N03 SING N N 26 99O N03 C14 SING N N 27 99O C19 C14 SING N N 28 99O C10 H101 SING N N 29 99O C20 H201 SING N N 30 99O C20 H202 SING N N 31 99O C21 H211 SING N N 32 99O C21 H212 SING N N 33 99O C22 H221 SING N N 34 99O C22 H222 SING N N 35 99O C24 H241 SING N N 36 99O C24 H242 SING N N 37 99O C07 H071 SING N N 38 99O C08 H081 SING N N 39 99O C11 H111 SING N N 40 99O C12 H121 SING N N 41 99O C14 H142 SING N N 42 99O C14 H141 SING N N 43 99O C19 H193 SING N N 44 99O C19 H191 SING N N 45 99O C19 H192 SING N N 46 99O C23 H231 SING N N 47 99O O25 H251 SING N N 48 # 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 99O InChI InChI 1.03 "InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m0/s1" 99O InChIKey InChI 1.03 CRDLMFHMOZIJOB-LBPRGKRZSA-N 99O SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](O)C4" 99O SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4" 99O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H](C4)O" 99O SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC(C4)O" # 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 99O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonyl-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 99O "Create component" 2018-02-07 PDBJ 99O "Initial release" 2019-02-06 RCSB #