data_99X # _chem_comp.id 99X _chem_comp.name "1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-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 99X _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 5Z9K _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 99X C10 C1 C 0 1 Y N N -13.707 -7.529 1.761 1.992 2.760 0.250 C10 99X 1 99X C20 C2 C 0 1 N N N -7.323 -6.498 3.544 -3.172 1.406 0.465 C20 99X 2 99X C21 C3 C 0 1 N N N -7.505 -5.679 4.924 -4.402 1.268 1.397 C21 99X 3 99X C22 C4 C 0 1 N N N -8.719 -5.935 5.279 -4.113 -0.088 2.094 C22 99X 4 99X C24 C5 C 0 1 N N N -8.988 -8.298 5.853 -2.313 -1.764 1.564 C24 99X 5 99X C01 C6 C 0 1 Y N N -11.457 -6.946 0.631 1.687 0.475 -0.310 C01 99X 6 99X C02 C7 C 0 1 Y N N -10.839 -6.134 -0.495 2.374 -0.731 -0.407 C02 99X 7 99X N03 N1 N 0 1 N N N -11.977 -5.418 -1.209 3.690 -0.476 -0.045 N03 99X 8 99X C04 C8 C 0 1 N N N -13.273 -5.776 -0.508 3.846 0.836 0.272 C04 99X 9 99X C05 C9 C 0 1 Y N N -10.662 -7.787 1.560 0.333 0.654 -0.600 C05 99X 10 99X C06 C10 C 0 1 Y N N -9.114 -7.820 1.314 -0.387 -0.481 -1.009 C06 99X 11 99X C07 C11 C 0 1 Y N N -8.446 -7.007 0.193 0.272 -1.676 -1.097 C07 99X 12 99X C08 C12 C 0 1 Y N N -9.309 -6.148 -0.750 1.630 -1.823 -0.814 C08 99X 13 99X C09 C13 C 0 1 Y N N -12.915 -6.769 0.669 2.547 1.500 0.110 C09 99X 14 99X C11 C14 C 0 1 Y N N -12.924 -8.423 2.758 0.639 2.954 -0.025 C11 99X 15 99X C12 C15 C 0 1 Y N N -11.398 -8.564 2.670 -0.192 1.947 -0.441 C12 99X 16 99X O13 O1 O 0 1 N N N -14.354 -5.384 -0.815 4.881 1.368 0.628 O13 99X 17 99X C14 C16 C 0 1 N N N -11.778 -4.536 -2.333 4.758 -1.478 -0.010 C14 99X 18 99X S15 S1 S 0 1 N N N -8.042 -8.741 2.403 -2.102 -0.367 -1.399 S15 99X 19 99X O16 O2 O 0 1 N N N -6.756 -8.966 1.740 -2.241 0.744 -2.274 O16 99X 20 99X O17 O3 O 0 1 N N N -8.550 -10.067 2.777 -2.525 -1.681 -1.737 O17 99X 21 99X N18 N2 N 0 1 N N N -7.877 -7.682 3.724 -2.896 0.036 -0.002 N18 99X 22 99X C19 C17 C 0 1 N N N -11.282 -3.215 -1.745 4.808 -2.121 1.378 C19 99X 23 99X C23 C18 C 0 1 N N R -8.999 -7.372 4.758 -3.442 -0.915 0.977 C23 99X 24 99X O25 O4 O 0 1 N N N -9.910 -7.929 6.853 -1.427 -0.927 2.310 O25 99X 25 99X H101 H1 H 0 0 N N N -14.781 -7.439 1.827 2.603 3.589 0.576 H101 99X 26 99X H201 H2 H 0 0 N N N -6.254 -6.612 3.310 -3.407 2.055 -0.379 H201 99X 27 99X H202 H3 H 0 0 N N N -7.824 -5.968 2.721 -2.319 1.797 1.018 H202 99X 28 99X H211 H4 H 0 0 N N N -6.792 -6.031 5.685 -4.436 2.080 2.122 H211 99X 29 99X H212 H5 H 0 0 N N N -7.364 -4.600 4.760 -5.326 1.221 0.820 H212 99X 30 99X H222 H6 H 0 0 N N N -9.415 -5.216 4.822 -3.432 0.048 2.934 H222 99X 31 99X H221 H7 H 0 0 N N N -8.818 -5.895 6.374 -5.040 -0.558 2.422 H221 99X 32 99X H241 H8 H 0 0 N N N -9.250 -9.298 5.477 -2.734 -2.524 2.222 H241 99X 33 99X H242 H9 H 0 0 N N N -7.979 -8.323 6.290 -1.763 -2.246 0.756 H242 99X 34 99X H071 H10 H 0 0 N N N -7.374 -7.038 0.067 -0.284 -2.547 -1.412 H071 99X 35 99X H081 H11 H 0 0 N N N -8.867 -5.579 -1.555 2.100 -2.791 -0.911 H081 99X 36 99X H111 H12 H 0 0 N N N -13.462 -8.956 3.528 0.227 3.945 0.095 H111 99X 37 99X H121 H13 H 0 0 N N N -10.856 -9.189 3.365 -1.232 2.147 -0.650 H121 99X 38 99X H141 H14 H 0 0 N N N -12.725 -4.384 -2.872 4.561 -2.246 -0.758 H141 99X 39 99X H142 H15 H 0 0 N N N -11.028 -4.955 -3.020 5.713 -0.999 -0.223 H142 99X 40 99X H191 H16 H 0 0 N N N -11.110 -2.493 -2.557 3.853 -2.600 1.591 H191 99X 41 99X H192 H17 H 0 0 N N N -12.038 -2.815 -1.053 5.603 -2.867 1.404 H192 99X 42 99X H193 H18 H 0 0 N N N -10.341 -3.386 -1.201 5.005 -1.354 2.127 H193 99X 43 99X H231 H19 H 0 0 N N N -9.973 -7.386 4.246 -4.181 -1.558 0.498 H231 99X 44 99X H251 H20 H 0 0 N N N -9.878 -8.560 7.562 -0.685 -1.399 2.712 H251 99X 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 99X C14 C19 SING N N 1 99X C14 N03 SING N N 2 99X N03 C04 SING N N 3 99X N03 C02 SING N N 4 99X O13 C04 DOUB N N 5 99X C08 C02 DOUB Y N 6 99X C08 C07 SING Y N 7 99X C04 C09 SING N N 8 99X C02 C01 SING Y N 9 99X C07 C06 DOUB Y N 10 99X C01 C09 DOUB Y N 11 99X C01 C05 SING Y N 12 99X C09 C10 SING Y N 13 99X C06 C05 SING Y N 14 99X C06 S15 SING N N 15 99X C05 C12 DOUB Y N 16 99X O16 S15 DOUB N N 17 99X C10 C11 DOUB Y N 18 99X S15 O17 DOUB N N 19 99X S15 N18 SING N N 20 99X C12 C11 SING Y N 21 99X C20 N18 SING N N 22 99X C20 C21 SING N N 23 99X N18 C23 SING N N 24 99X C23 C22 SING N N 25 99X C23 C24 SING N N 26 99X C21 C22 SING N N 27 99X C24 O25 SING N N 28 99X C10 H101 SING N N 29 99X C20 H201 SING N N 30 99X C20 H202 SING N N 31 99X C21 H211 SING N N 32 99X C21 H212 SING N N 33 99X C22 H222 SING N N 34 99X C22 H221 SING N N 35 99X C24 H241 SING N N 36 99X C24 H242 SING N N 37 99X C07 H071 SING N N 38 99X C08 H081 SING N N 39 99X C11 H111 SING N N 40 99X C12 H121 SING N N 41 99X C14 H141 SING N N 42 99X C14 H142 SING N N 43 99X C19 H191 SING N N 44 99X C19 H192 SING N N 45 99X C19 H193 SING N N 46 99X C23 H231 SING N N 47 99X 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 99X InChI InChI 1.03 "InChI=1S/C18H20N2O4S/c1-2-19-15-8-9-16(13-6-3-7-14(17(13)15)18(19)22)25(23,24)20-10-4-5-12(20)11-21/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1" 99X InChIKey InChI 1.03 LBIMQKNDHURLPV-GFCCVEGCSA-N 99X SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@@H]4CO" 99X SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH]4CO" 99X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H]4CO" 99X SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4CO" # 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 99X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-6-[(2~{R})-2-(hydroxymethyl)pyrrolidin-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 99X "Create component" 2018-02-07 PDBJ 99X "Initial release" 2019-02-06 RCSB #