data_99U # _chem_comp.id 99U _chem_comp.name "1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 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 330.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99U _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 5Z90 _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 99U C10 C1 C 0 1 Y N N -13.691 -7.301 1.943 1.699 2.644 0.670 C10 99U 1 99U C20 C2 C 0 1 N N N -8.108 -5.190 5.197 -3.753 0.701 -2.416 C20 99U 2 99U C21 C3 C 0 1 N N N -9.215 -6.138 5.725 -4.323 1.686 -1.361 C21 99U 3 99U C22 C4 C 0 1 N N N -8.827 -7.568 5.171 -3.591 1.268 -0.068 C22 99U 4 99U C01 C5 C 0 1 Y N N -11.403 -6.734 0.867 1.447 0.341 0.158 C01 99U 5 99U C02 C6 C 0 1 Y N N -10.788 -5.946 -0.271 2.152 -0.759 -0.321 C02 99U 6 99U N03 N1 N 0 1 N N N -11.957 -5.266 -1.011 3.447 -0.326 -0.580 N03 99U 7 99U C04 C7 C 0 1 N N N -13.255 -5.611 -0.316 3.572 0.994 -0.281 C04 99U 8 99U C05 C8 C 0 1 Y N N -10.598 -7.536 1.819 0.102 0.334 0.527 C05 99U 9 99U C06 C9 C 0 1 Y N N -9.030 -7.553 1.586 -0.584 -0.888 0.415 C06 99U 10 99U C07 C10 C 0 1 Y N N -8.358 -6.742 0.447 0.100 -1.980 -0.043 C07 99U 11 99U C08 C11 C 0 1 Y N N -9.236 -5.921 -0.525 1.443 -1.941 -0.418 C08 99U 12 99U C09 C12 C 0 1 Y N N -12.883 -6.586 0.880 2.274 1.473 0.209 C09 99U 13 99U C11 C13 C 0 1 Y N N -12.904 -8.166 2.973 0.358 2.651 1.052 C11 99U 14 99U C12 C14 C 0 1 Y N N -11.362 -8.284 2.917 -0.443 1.542 0.993 C12 99U 15 99U O13 O1 O 0 1 N N N -14.373 -5.246 -0.636 4.583 1.661 -0.399 O13 99U 16 99U C14 C15 C 0 1 N N N -11.769 -4.398 -2.162 4.524 -1.172 -1.101 C14 99U 17 99U S15 S1 S 0 1 N N N -7.998 -8.412 2.728 -2.286 -1.009 0.855 S15 99U 18 99U O16 O2 O 0 1 N N N -6.598 -8.461 2.301 -2.657 -2.366 0.652 O16 99U 19 99U O17 O3 O 0 1 N N N -8.441 -9.745 3.067 -2.426 -0.343 2.102 O17 99U 20 99U N18 N2 N 0 1 N N N -8.127 -7.342 4.071 -3.142 -0.120 -0.249 N18 99U 21 99U C19 C16 C 0 1 N N N -7.505 -5.833 4.161 -3.581 -0.589 -1.576 C19 99U 22 99U C23 C17 C 0 1 N N N -11.272 -3.080 -1.575 5.282 -1.808 0.066 C23 99U 23 99U H101 H1 H 0 0 N N N -14.767 -7.215 1.985 2.286 3.548 0.737 H101 99U 24 99U H201 H2 H 0 0 N N N -7.376 -4.982 5.992 -4.463 0.546 -3.229 H201 99U 25 99U H202 H3 H 0 0 N N N -8.552 -4.245 4.850 -2.794 1.050 -2.798 H202 99U 26 99U H211 H4 H 0 0 N N N -10.201 -5.831 5.346 -4.083 2.716 -1.625 H211 99U 27 99U H212 H5 H 0 0 N N N -9.230 -6.140 6.825 -5.400 1.558 -1.256 H212 99U 28 99U H222 H6 H 0 0 N N N -9.732 -8.149 4.939 -2.731 1.918 0.097 H222 99U 29 99U H221 H7 H 0 0 N N N -8.220 -8.114 5.908 -4.272 1.332 0.781 H221 99U 30 99U H071 H8 H 0 0 N N N -7.284 -6.751 0.334 -0.429 -2.918 -0.129 H071 99U 31 99U H081 H9 H 0 0 N N N -8.805 -5.358 -1.339 1.929 -2.834 -0.782 H081 99U 32 99U H111 H10 H 0 0 N N N -13.447 -8.695 3.743 -0.069 3.575 1.413 H111 99U 33 99U H121 H11 H 0 0 N N N -10.832 -8.885 3.641 -1.479 1.597 1.293 H121 99U 34 99U H141 H12 H 0 0 N N N -12.719 -4.251 -2.696 4.099 -1.956 -1.728 H141 99U 35 99U H142 H13 H 0 0 N N N -11.023 -4.822 -2.850 5.209 -0.565 -1.692 H142 99U 36 99U H191 H14 H 0 0 N N N -6.420 -5.886 4.336 -4.530 -1.120 -1.496 H191 99U 37 99U H192 H15 H 0 0 N N N -7.699 -5.293 3.223 -2.822 -1.233 -2.021 H192 99U 38 99U H233 H16 H 0 0 N N N -11.102 -2.357 -2.387 5.707 -1.024 0.693 H233 99U 39 99U H232 H17 H 0 0 N N N -12.026 -2.681 -0.880 4.597 -2.415 0.658 H232 99U 40 99U H231 H18 H 0 0 N N N -10.330 -3.252 -1.034 6.084 -2.437 -0.321 H231 99U 41 # 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 99U C14 C23 SING N N 1 99U C14 N03 SING N N 2 99U N03 C04 SING N N 3 99U N03 C02 SING N N 4 99U O13 C04 DOUB N N 5 99U C08 C02 DOUB Y N 6 99U C08 C07 SING Y N 7 99U C04 C09 SING N N 8 99U C02 C01 SING Y N 9 99U C07 C06 DOUB Y N 10 99U C01 C09 DOUB Y N 11 99U C01 C05 SING Y N 12 99U C09 C10 SING Y N 13 99U C06 C05 SING Y N 14 99U C06 S15 SING N N 15 99U C05 C12 DOUB Y N 16 99U C10 C11 DOUB Y N 17 99U O16 S15 DOUB N N 18 99U S15 O17 DOUB N N 19 99U S15 N18 SING N N 20 99U C12 C11 SING Y N 21 99U N18 C19 SING N N 22 99U N18 C22 SING N N 23 99U C19 C20 SING N N 24 99U C22 C21 SING N N 25 99U C20 C21 SING N N 26 99U C10 H101 SING N N 27 99U C20 H201 SING N N 28 99U C20 H202 SING N N 29 99U C21 H211 SING N N 30 99U C21 H212 SING N N 31 99U C22 H222 SING N N 32 99U C22 H221 SING N N 33 99U C07 H071 SING N N 34 99U C08 H081 SING N N 35 99U C11 H111 SING N N 36 99U C12 H121 SING N N 37 99U C14 H141 SING N N 38 99U C14 H142 SING N N 39 99U C19 H191 SING N N 40 99U C19 H192 SING N N 41 99U C23 H233 SING N N 42 99U C23 H232 SING N N 43 99U C23 H231 SING N N 44 # 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 99U InChI InChI 1.03 "InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3" 99U InChIKey InChI 1.03 HTONIJRZZRKKQF-UHFFFAOYSA-N 99U SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4" 99U SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4" 99U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4" 99U SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4" # 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 99U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-6-pyrrolidin-1-ylsulfonyl-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 99U "Create component" 2018-02-07 PDBJ 99U "Initial release" 2019-02-06 RCSB #