data_QI3 # _chem_comp.id QI3 _chem_comp.name "(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl2 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _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 431.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QI3 _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 3QJ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 QI3 C1 C1 C 0 1 N N N -19.513 35.151 -5.398 -0.526 3.138 0.275 C1 QI3 1 QI3 N1 N1 N 0 1 N N N -21.887 35.446 -5.776 -0.652 0.731 -0.087 N1 QI3 2 QI3 O1 O1 O 0 1 N N N -18.606 35.958 -5.412 -0.027 3.240 -0.825 O1 QI3 3 QI3 C2 C2 C 0 1 N N S -20.751 35.822 -5.004 -0.625 1.787 0.936 C2 QI3 4 QI3 C3 C3 C 0 1 N N N -21.043 35.480 -3.579 0.620 1.541 1.815 C3 QI3 5 QI3 C4 C4 C 0 1 N N R -22.494 35.306 -3.620 1.534 0.692 0.893 C4 QI3 6 QI3 O2 O2 O 0 1 N N N -18.208 33.222 -6.071 -0.896 5.503 0.289 O2 QI3 7 QI3 N2 N2 N 0 1 N N N -19.364 33.751 -5.724 -0.988 4.234 0.910 N2 QI3 8 QI3 C5 C5 C 0 1 Y N N -22.546 37.672 -3.224 3.570 -0.525 1.062 C5 QI3 9 QI3 C6 C6 C 0 1 Y N N -22.205 38.726 -4.091 4.511 -1.251 1.778 C6 QI3 10 QI3 C7 C7 C 0 1 Y N N -21.645 39.931 -3.549 5.680 -1.657 1.166 C7 QI3 11 QI3 C8 C8 C 0 1 Y N N -22.385 37.805 -1.832 3.805 -0.209 -0.268 C8 QI3 12 QI3 C9 C9 C 0 1 Y N N -21.825 39.009 -1.287 4.976 -0.618 -0.877 C9 QI3 13 QI3 C10 C10 C 0 1 Y N N -21.467 40.056 -2.145 5.913 -1.341 -0.161 C10 QI3 14 QI3 CL1 CL1 CL 0 0 N N N -20.792 41.510 -1.449 7.384 -1.853 -0.928 CL1 QI3 15 QI3 O3 O3 O 0 1 N N N -20.924 35.664 -8.152 -1.142 -0.106 -2.356 O3 QI3 16 QI3 S1 S1 S 0 1 N N N -22.213 35.638 -7.352 -1.781 0.581 -1.289 S1 QI3 17 QI3 C11 C11 C 0 1 Y N N -23.141 37.168 -7.531 -3.042 -0.495 -0.689 C11 QI3 18 QI3 C12 C12 C 0 1 Y N N -22.543 38.425 -7.814 -2.889 -1.865 -0.796 C12 QI3 19 QI3 C13 C13 C 0 1 Y N N -23.347 39.592 -7.906 -3.878 -2.709 -0.326 C13 QI3 20 QI3 O4 O4 O 0 1 N N N -23.103 34.522 -7.713 -2.383 1.860 -1.436 O4 QI3 21 QI3 C14 C14 C 0 1 Y N N -24.479 37.098 -7.344 -4.180 0.031 -0.106 C14 QI3 22 QI3 C15 C15 C 0 1 Y N N -25.293 38.249 -7.435 -5.168 -0.812 0.364 C15 QI3 23 QI3 C16 C16 C 0 1 Y N N -24.703 39.500 -7.719 -5.019 -2.183 0.252 C16 QI3 24 QI3 CL2 CL2 CL 0 0 N N N -25.725 40.868 -7.816 -6.261 -3.243 0.842 CL2 QI3 25 QI3 O5 O5 O 0 1 N N N -23.144 36.515 -3.752 2.416 -0.129 1.661 O5 QI3 26 QI3 C17 C17 C 0 1 N N N -22.737 34.656 -4.931 0.496 -0.168 0.131 C17 QI3 27 QI3 H1 H1 H 0 1 N N N -20.585 36.898 -5.165 -1.527 1.737 1.545 H1 QI3 28 QI3 H2 H2 H 0 1 N N N -20.522 34.568 -3.253 1.101 2.484 2.074 H2 QI3 29 QI3 H3 H3 H 0 1 N N N -20.737 36.278 -2.887 0.353 0.986 2.714 H3 QI3 30 QI3 H4 H4 H 0 1 N N N -22.833 34.777 -2.717 2.094 1.327 0.207 H4 QI3 31 QI3 H5 H5 H 0 1 N N N -22.363 38.629 -5.155 4.329 -1.497 2.814 H5 QI3 32 QI3 H6 H6 H 0 1 N N N -21.360 40.740 -4.206 6.413 -2.222 1.723 H6 QI3 33 QI3 H7 H7 H 0 1 N N N -22.683 37.002 -1.174 3.074 0.355 -0.827 H7 QI3 34 QI3 H8 H8 H 0 1 N N N -21.681 39.107 -0.221 5.160 -0.372 -1.912 H8 QI3 35 QI3 H9 H9 H 0 1 N N N -21.475 38.493 -7.959 -1.998 -2.275 -1.247 H9 QI3 36 QI3 H10 H10 H 0 1 N N N -22.893 40.548 -8.122 -3.759 -3.779 -0.411 H10 QI3 37 QI3 H11 H11 H 0 1 N N N -24.934 36.144 -7.121 -4.296 1.101 -0.019 H11 QI3 38 QI3 H12 H12 H 0 1 N N N -26.360 38.173 -7.288 -6.057 -0.401 0.820 H12 QI3 39 QI3 H13 H13 H 0 1 N N N -23.793 34.700 -5.235 0.197 -1.025 0.735 H13 QI3 40 QI3 H14 H14 H 0 1 N N N -22.462 33.591 -4.932 0.904 -0.500 -0.823 H14 QI3 41 QI3 H15 H15 H 0 1 N N N -17.537 33.895 -6.065 -1.253 6.227 0.820 H15 QI3 42 QI3 H16 H16 H 0 1 N N N -20.170 33.160 -5.685 -1.384 4.153 1.792 H16 QI3 43 # 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 QI3 C1 C2 SING N N 1 QI3 N1 C2 SING N N 2 QI3 N1 C17 SING N N 3 QI3 O1 C1 DOUB N N 4 QI3 C2 C3 SING N N 5 QI3 C2 H1 SING N N 6 QI3 C3 H2 SING N N 7 QI3 C3 H3 SING N N 8 QI3 C4 C3 SING N N 9 QI3 C4 H4 SING N N 10 QI3 O2 N2 SING N N 11 QI3 N2 C1 SING N N 12 QI3 C5 C8 SING Y N 13 QI3 C6 C5 DOUB Y N 14 QI3 C6 C7 SING Y N 15 QI3 C6 H5 SING N N 16 QI3 C7 C10 DOUB Y N 17 QI3 C7 H6 SING N N 18 QI3 C8 C9 DOUB Y N 19 QI3 C8 H7 SING N N 20 QI3 C9 H8 SING N N 21 QI3 C10 C9 SING Y N 22 QI3 C10 CL1 SING N N 23 QI3 O3 S1 DOUB N N 24 QI3 S1 N1 SING N N 25 QI3 C11 S1 SING N N 26 QI3 C11 C14 SING Y N 27 QI3 C12 C11 DOUB Y N 28 QI3 C12 H9 SING N N 29 QI3 C13 C12 SING Y N 30 QI3 C13 C16 DOUB Y N 31 QI3 C13 H10 SING N N 32 QI3 O4 S1 DOUB N N 33 QI3 C14 H11 SING N N 34 QI3 C15 C14 DOUB Y N 35 QI3 C15 H12 SING N N 36 QI3 C16 C15 SING Y N 37 QI3 CL2 C16 SING N N 38 QI3 O5 C4 SING N N 39 QI3 O5 C5 SING N N 40 QI3 C17 C4 SING N N 41 QI3 C17 H13 SING N N 42 QI3 C17 H14 SING N N 43 QI3 O2 H15 SING N N 44 QI3 N2 H16 SING N N 45 # 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 QI3 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(Cl)cc1)N3C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3" QI3 SMILES_CANONICAL CACTVS 3.370 "ONC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3" QI3 SMILES CACTVS 3.370 "ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3" QI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl" QI3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1OC2CC(N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl" QI3 InChI InChI 1.03 "InChI=1S/C17H16Cl2N2O5S/c18-11-1-5-13(6-2-11)26-14-9-16(17(22)20-23)21(10-14)27(24,25)15-7-3-12(19)4-8-15/h1-8,14,16,23H,9-10H2,(H,20,22)/t14-,16+/m1/s1" QI3 InChIKey InChI 1.03 WCAWLFZGKDGOEI-ZBFHGGJFSA-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 QI3 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide" QI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4R)-4-(4-chlorophenoxy)-1-(4-chlorophenyl)sulfonyl-N-hydroxy-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QI3 "Create component" 2011-02-03 RCSB QI3 "Modify aromatic_flag" 2011-06-04 RCSB QI3 "Modify descriptor" 2011-06-04 RCSB #