data_C0Z # _chem_comp.id C0Z _chem_comp.name "6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl 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 2011-02-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 484.010 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0Z _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 2Y7Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C0Z O3 O3 O 0 1 N N N 7.974 6.345 21.750 -0.470 0.946 -0.131 O3 C0Z 1 C0Z C25 C25 C 0 1 N N N 6.862 5.937 22.018 -0.137 2.104 -0.270 C25 C0Z 2 C0Z N2 N2 N 0 1 N N N 6.300 4.785 21.561 1.130 2.529 -0.419 N2 C0Z 3 C0Z C8 C8 C 0 1 Y N N 6.908 3.835 20.720 2.248 1.688 -0.425 C8 C0Z 4 C0Z C7 C7 C 0 1 Y N N 7.971 4.143 19.870 2.103 0.334 -0.160 C7 C0Z 5 C0Z C9 C9 C 0 1 Y N N 6.434 2.517 20.764 3.507 2.206 -0.702 C9 C0Z 6 C0Z C10 C10 C 0 1 Y N N 6.999 1.538 19.975 4.607 1.372 -0.707 C10 C0Z 7 C0Z C11 C11 C 0 1 Y N N 8.045 1.847 19.117 4.462 0.022 -0.437 C11 C0Z 8 C0Z C6 C6 C 0 1 Y N N 8.537 3.145 19.081 3.209 -0.498 -0.166 C6 C0Z 9 C0Z C5 C5 C 0 1 N N N 9.672 3.227 18.095 3.316 -1.986 0.089 C5 C0Z 10 C0Z C4 C4 C 0 1 N N N 10.107 1.758 17.907 4.812 -2.240 0.375 C4 C0Z 11 C0Z C3 C3 C 0 1 N N S 8.815 0.948 18.159 5.496 -1.083 -0.383 C3 C0Z 12 C0Z N1 N1 N 0 1 N N N 8.121 0.609 16.873 6.690 -0.628 0.341 N1 C0Z 13 C0Z C2 C2 C 0 1 N N N 7.710 1.800 16.097 6.363 -0.282 1.730 C2 C0Z 14 C0Z C1 C1 C 0 1 N N N 6.871 -0.123 17.164 7.755 -1.639 0.287 C1 C0Z 15 C0Z C14 C14 C 0 1 N N S 5.903 6.616 22.965 -1.088 3.280 -0.309 C14 C0Z 16 C0Z C13 C13 C 0 1 N N N 4.543 5.979 22.600 -0.179 4.510 -0.080 C13 C0Z 17 C0Z C12 C12 C 0 1 N N N 4.956 4.577 22.129 1.188 3.987 -0.575 C12 C0Z 18 C0Z N3 N3 N 0 1 N N N 5.904 8.066 22.805 -2.082 3.170 0.761 N3 C0Z 19 C0Z S1 S1 S 0 1 N N N 6.311 9.051 24.010 -3.573 2.522 0.444 S1 C0Z 20 C0Z O1 O1 O 0 1 N N N 6.174 10.342 23.447 -4.282 2.524 1.675 O1 C0Z 21 C0Z O2 O2 O 0 1 N N N 5.583 8.737 25.192 -4.050 3.168 -0.729 O2 C0Z 22 C0Z C15 C15 C 0 1 Y N N 8.020 8.775 24.366 -3.325 0.831 0.015 C15 C0Z 23 C0Z C24 C24 C 0 1 Y N N 8.371 8.106 25.510 -3.341 -0.118 0.991 C24 C0Z 24 C0Z C23 C23 C 0 1 Y N N 9.735 7.874 25.801 -3.144 -1.467 0.652 C23 C0Z 25 C0Z C18 C18 C 0 1 Y N N 10.717 8.344 24.876 -2.932 -1.819 -0.704 C18 C0Z 26 C0Z C17 C17 C 0 1 Y N N 10.315 9.022 23.706 -2.922 -0.812 -1.684 C17 C0Z 27 C0Z C16 C16 C 0 1 Y N N 8.986 9.236 23.467 -3.122 0.484 -1.319 C16 C0Z 28 C0Z C22 C22 C 0 1 Y N N 10.146 7.191 26.970 -3.153 -2.474 1.633 C22 C0Z 29 C0Z C21 C21 C 0 1 Y N N 11.488 6.985 27.202 -2.959 -3.771 1.268 C21 C0Z 30 C0Z C20 C20 C 0 1 Y N N 12.439 7.456 26.293 -2.750 -4.118 -0.067 C20 C0Z 31 C0Z CL1 CL1 CL 0 0 N N N 14.138 7.193 26.572 -2.505 -5.784 -0.489 CL1 C0Z 32 C0Z C19 C19 C 0 1 Y N N 12.078 8.114 25.148 -2.735 -3.169 -1.043 C19 C0Z 33 C0Z H14 H14 H 0 1 N N N 6.168 6.473 24.023 -1.577 3.343 -1.281 H14 C0Z 34 C0Z H121 H121 H 0 0 N N N 4.257 4.183 21.377 1.994 4.399 0.032 H121 C0Z 35 C0Z H122 H122 H 0 0 N N N 4.948 3.836 22.942 1.333 4.249 -1.623 H122 C0Z 36 C0Z H7 H7 H 0 1 N N N 8.353 5.152 19.824 1.125 -0.072 0.052 H7 C0Z 37 C0Z H9 H9 H 0 1 N N N 5.617 2.265 21.424 3.624 3.259 -0.914 H9 C0Z 38 C0Z H10 H10 H 0 1 N N N 6.626 0.526 20.025 5.585 1.776 -0.923 H10 C0Z 39 C0Z H3 H3 H 0 1 N N N 8.964 -0.050 18.598 5.762 -1.401 -1.391 H3 C0Z 40 C0Z H51C H51C H 0 0 N N N 9.345 3.673 17.144 2.713 -2.267 0.952 H51C C0Z 41 C0Z H52C H52C H 0 0 N N N 10.493 3.868 18.449 3.000 -2.544 -0.792 H52C C0Z 42 C0Z H41C H41C H 0 0 N N N 10.497 1.583 16.893 5.017 -2.178 1.444 H41C C0Z 43 C0Z H42C H42C H 0 0 N N N 10.922 1.471 18.587 5.124 -3.204 -0.025 H42C C0Z 44 C0Z H21C H21C H 0 0 N N N 7.608 2.662 16.773 6.073 -1.183 2.271 H21C C0Z 45 C0Z H22C H22C H 0 0 N N N 8.471 2.021 15.334 7.235 0.164 2.208 H22C C0Z 46 C0Z H23C H23C H 0 0 N N N 6.745 1.603 15.607 5.538 0.431 1.742 H23C C0Z 47 C0Z H11C H11C H 0 0 N N N 6.795 -0.305 18.246 7.951 -1.905 -0.752 H11C C0Z 48 C0Z H12C H12C H 0 0 N N N 6.010 0.476 16.832 8.662 -1.235 0.736 H12C C0Z 49 C0Z H13C H13C H 0 0 N N N 6.877 -1.085 16.630 7.441 -2.527 0.836 H13C C0Z 50 C0Z H131 H131 H 0 0 N N N 3.863 5.939 23.463 -0.512 5.357 -0.679 H131 C0Z 51 C0Z H132 H132 H 0 0 N N N 3.982 6.548 21.844 -0.139 4.774 0.977 H132 C0Z 52 C0Z HA HA H 0 1 N N N 6.558 8.255 22.072 -1.868 3.478 1.656 HA C0Z 53 C0Z H24 H24 H 0 1 N N N 7.606 7.757 26.188 -3.503 0.166 2.020 H24 C0Z 54 C0Z H16 H16 H 0 1 N N N 8.680 9.765 22.577 -3.118 1.256 -2.075 H16 C0Z 55 C0Z H22 H22 H 0 1 N N N 9.412 6.833 27.676 -3.313 -2.220 2.670 H22 C0Z 56 C0Z H17 H17 H 0 1 N N N 11.055 9.371 23.001 -2.762 -1.066 -2.721 H17 C0Z 57 C0Z H19 H19 H 0 1 N N N 12.835 8.455 24.457 -2.572 -3.452 -2.073 H19 C0Z 58 C0Z H21 H21 H 0 1 N N N 11.806 6.458 28.089 -2.967 -4.543 2.024 H21 C0Z 59 # 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 C0Z O3 C25 DOUB N N 1 C0Z C25 N2 SING N N 2 C0Z C25 C14 SING N N 3 C0Z N2 C8 SING N N 4 C0Z N2 C12 SING N N 5 C0Z C8 C7 SING Y N 6 C0Z C8 C9 DOUB Y N 7 C0Z C7 C6 DOUB Y N 8 C0Z C9 C10 SING Y N 9 C0Z C10 C11 DOUB Y N 10 C0Z C11 C6 SING Y N 11 C0Z C11 C3 SING N N 12 C0Z C6 C5 SING N N 13 C0Z C5 C4 SING N N 14 C0Z C4 C3 SING N N 15 C0Z C3 N1 SING N N 16 C0Z N1 C2 SING N N 17 C0Z N1 C1 SING N N 18 C0Z C14 C13 SING N N 19 C0Z C14 N3 SING N N 20 C0Z C13 C12 SING N N 21 C0Z N3 S1 SING N N 22 C0Z S1 O1 DOUB N N 23 C0Z S1 O2 DOUB N N 24 C0Z S1 C15 SING N N 25 C0Z C15 C24 SING Y N 26 C0Z C15 C16 DOUB Y N 27 C0Z C24 C23 DOUB Y N 28 C0Z C23 C18 SING Y N 29 C0Z C23 C22 SING Y N 30 C0Z C18 C17 DOUB Y N 31 C0Z C18 C19 SING Y N 32 C0Z C17 C16 SING Y N 33 C0Z C22 C21 DOUB Y N 34 C0Z C21 C20 SING Y N 35 C0Z C20 CL1 SING N N 36 C0Z C20 C19 DOUB Y N 37 C0Z C14 H14 SING N N 38 C0Z C12 H121 SING N N 39 C0Z C12 H122 SING N N 40 C0Z C7 H7 SING N N 41 C0Z C9 H9 SING N N 42 C0Z C10 H10 SING N N 43 C0Z C3 H3 SING N N 44 C0Z C5 H51C SING N N 45 C0Z C5 H52C SING N N 46 C0Z C4 H41C SING N N 47 C0Z C4 H42C SING N N 48 C0Z C2 H21C SING N N 49 C0Z C2 H22C SING N N 50 C0Z C2 H23C SING N N 51 C0Z C1 H11C SING N N 52 C0Z C1 H12C SING N N 53 C0Z C1 H13C SING N N 54 C0Z C13 H131 SING N N 55 C0Z C13 H132 SING N N 56 C0Z N3 HA SING N N 57 C0Z C24 H24 SING N N 58 C0Z C16 H16 SING N N 59 C0Z C22 H22 SING N N 60 C0Z C17 H17 SING N N 61 C0Z C19 H19 SING N N 62 C0Z C21 H21 SING N N 63 # 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 C0Z SMILES_CANONICAL CACTVS 3.352 "CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O" C0Z SMILES CACTVS 3.352 "CN(C)[CH]1CCc2cc(ccc12)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O" C0Z SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)[C@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl" C0Z SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)C1CCc2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl" C0Z InChI InChI 1.03 "InChI=1S/C25H26ClN3O3S/c1-28(2)24-10-5-18-14-20(7-9-22(18)24)29-12-11-23(25(29)30)27-33(31,32)21-8-4-16-13-19(26)6-3-17(16)15-21/h3-4,6-9,13-15,23-24,27H,5,10-12H2,1-2H3/t23-,24-/m0/s1" C0Z InChIKey InChI 1.03 DBFTVRMJVISJEX-ZEQRLZLVSA-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 C0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-chloro-N-[(3S)-1-[(1S)-1-dimethylamino-2,3-dihydro-1H-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0Z "Create component" 2011-02-02 EBI C0Z "Modify aromatic_flag" 2011-06-04 RCSB C0Z "Modify descriptor" 2011-06-04 RCSB #