data_DY6 # _chem_comp.id DY6 _chem_comp.name "2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 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 2008-07-28 _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 436.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY6 _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 3DY6 _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 DY6 N1 N1 N 0 1 N N N 33.158 7.305 61.119 -3.309 0.015 -0.204 N1 DY6 1 DY6 S2 S2 S 0 1 N N N 32.635 5.708 61.462 -2.393 -0.814 -1.307 S2 DY6 2 DY6 C3 C3 C 0 1 N N N 34.499 7.347 60.495 -4.208 -0.683 0.720 C3 DY6 3 DY6 C4 C4 C 0 1 N N N 32.826 8.322 62.163 -3.247 1.483 -0.107 C4 DY6 4 DY6 C5 C5 C 0 1 Y N N 31.406 5.806 60.176 -0.861 -1.202 -0.528 C5 DY6 5 DY6 O6 O6 O 0 1 N N N 31.982 5.590 62.760 -3.056 -2.052 -1.529 O6 DY6 6 DY6 O7 O7 O 0 1 N N N 33.620 4.739 61.029 -2.092 0.104 -2.350 O7 DY6 7 DY6 C8 C8 C 0 1 Y N N 35.055 8.715 60.394 -5.533 0.035 0.779 C8 DY6 8 DY6 C9 C9 C 0 1 N N N 33.922 9.293 62.542 -4.620 2.036 -0.487 C9 DY6 9 DY6 C10 C10 C 0 1 Y N N 31.706 5.366 58.903 0.196 -0.320 -0.612 C10 DY6 10 DY6 C11 C11 C 0 1 Y N N 30.179 6.355 60.483 -0.723 -2.388 0.171 C11 DY6 11 DY6 C12 C12 C 0 1 Y N N 34.777 9.643 61.374 -5.718 1.285 0.231 C12 DY6 12 DY6 C13 C13 C 0 1 Y N N 35.848 9.044 59.321 -6.588 -0.604 1.415 C13 DY6 13 DY6 C14 C14 C 0 1 Y N N 30.731 5.471 57.930 1.409 -0.628 0.007 C14 DY6 14 DY6 C15 C15 C 0 1 Y N N 29.222 6.456 59.496 0.476 -2.700 0.786 C15 DY6 15 DY6 C16 C16 C 0 1 Y N N 35.300 10.912 61.278 -6.961 1.899 0.331 C16 DY6 16 DY6 C17 C17 C 0 1 Y N N 36.368 10.314 59.234 -7.823 0.006 1.508 C17 DY6 17 DY6 C18 C18 C 0 1 N N N 30.997 5.003 56.563 2.546 0.312 -0.078 C18 DY6 18 DY6 C19 C19 C 0 1 Y N N 29.499 6.009 58.220 1.543 -1.829 0.706 C19 DY6 19 DY6 C20 C20 C 0 1 Y N N 36.097 11.248 60.210 -8.008 1.264 0.966 C20 DY6 20 DY6 N21 N21 N 0 1 N N N 30.511 5.834 55.586 3.715 0.011 0.520 N21 DY6 21 DY6 O22 O22 O 0 1 N N N 31.598 3.953 56.374 2.426 1.357 -0.687 O22 DY6 22 DY6 C23 C23 C 0 1 Y N N 30.686 5.572 54.209 4.813 0.852 0.363 C23 DY6 23 DY6 C24 C24 C 0 1 Y N N 30.013 6.341 53.282 6.108 0.314 0.284 C24 DY6 24 DY6 C25 C25 C 0 1 Y N N 31.521 4.562 53.786 4.634 2.226 0.278 C25 DY6 25 DY6 C26 C26 C 0 1 Y N N 30.171 6.105 51.939 7.201 1.169 0.126 C26 DY6 26 DY6 C27 C27 C 0 1 N N N 29.117 7.422 53.700 6.311 -1.143 0.367 C27 DY6 27 DY6 C28 C28 C 0 1 Y N N 31.676 4.324 52.443 5.725 3.058 0.123 C28 DY6 28 DY6 C29 C29 C 0 1 Y N N 31.003 5.094 51.524 7.004 2.531 0.050 C29 DY6 29 DY6 O30 O30 O 0 1 N N N 28.626 7.348 54.856 7.560 -1.648 0.400 O30 DY6 30 DY6 O31 O31 O 0 1 N N N 28.916 8.330 52.851 5.353 -1.889 0.405 O31 DY6 31 DY6 H3 H3 H 0 1 N N N 35.183 6.742 61.109 -4.365 -1.704 0.371 H3 DY6 32 DY6 H3A H3A H 0 1 N N N 34.397 6.958 59.471 -3.763 -0.704 1.714 H3A DY6 33 DY6 H4 H4 H 0 1 N N N 31.985 8.918 61.778 -3.002 1.775 0.914 H4 DY6 34 DY6 H4A H4A H 0 1 N N N 32.617 7.746 63.076 -2.492 1.867 -0.793 H4A DY6 35 DY6 H9 H9 H 0 1 N N N 33.460 10.213 62.930 -4.668 3.091 -0.216 H9 DY6 36 DY6 H9A H9A H 0 1 N N N 34.557 8.815 63.302 -4.762 1.935 -1.563 H9A DY6 37 DY6 H10 H10 H 0 1 N N N 32.676 4.951 58.674 0.085 0.607 -1.155 H10 DY6 38 DY6 H11 H11 H 0 1 N N N 29.970 6.702 61.484 -1.556 -3.073 0.237 H11 DY6 39 DY6 H13 H13 H 0 1 N N N 36.060 8.313 58.555 -6.443 -1.586 1.839 H13 DY6 40 DY6 H15 H15 H 0 1 N N N 28.256 6.884 59.721 0.577 -3.627 1.330 H15 DY6 41 DY6 H16 H16 H 0 1 N N N 35.084 11.644 62.042 -7.108 2.881 -0.092 H16 DY6 42 DY6 H17 H17 H 0 1 N N N 36.993 10.581 58.395 -8.640 -0.497 2.003 H17 DY6 43 DY6 H19 H19 H 0 1 N N N 28.747 6.082 57.448 2.479 -2.074 1.187 H19 DY6 44 DY6 H20 H20 H 0 1 N N N 36.510 12.243 60.136 -8.971 1.748 1.038 H20 DY6 45 DY6 HN21 HN21 H 0 0 N N N 30.013 6.657 55.859 3.792 -0.791 1.060 HN21 DY6 46 DY6 H25 H25 H 0 1 N N N 32.052 3.959 54.508 3.640 2.645 0.334 H25 DY6 47 DY6 H26 H26 H 0 1 N N N 29.645 6.709 51.215 8.200 0.763 0.065 H26 DY6 48 DY6 H28 H28 H 0 1 N N N 32.328 3.531 52.108 5.580 4.126 0.058 H28 DY6 49 DY6 H29 H29 H 0 1 N N N 31.129 4.903 50.469 7.851 3.190 -0.072 H29 DY6 50 DY6 HO30 HO30 H 0 0 N N N 28.062 8.097 55.009 7.644 -2.610 0.454 HO30 DY6 51 # 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 DY6 C3 N1 SING N N 1 DY6 N1 S2 SING N N 2 DY6 N1 C4 SING N N 3 DY6 C5 S2 SING N N 4 DY6 O7 S2 DOUB N N 5 DY6 S2 O6 DOUB N N 6 DY6 C8 C3 SING N N 7 DY6 C3 H3 SING N N 8 DY6 C3 H3A SING N N 9 DY6 C4 C9 SING N N 10 DY6 C4 H4 SING N N 11 DY6 C4 H4A SING N N 12 DY6 C10 C5 DOUB Y N 13 DY6 C5 C11 SING Y N 14 DY6 C13 C8 DOUB Y N 15 DY6 C8 C12 SING Y N 16 DY6 C12 C9 SING N N 17 DY6 C9 H9 SING N N 18 DY6 C9 H9A SING N N 19 DY6 C14 C10 SING Y N 20 DY6 C10 H10 SING N N 21 DY6 C15 C11 DOUB Y N 22 DY6 C11 H11 SING N N 23 DY6 C16 C12 DOUB Y N 24 DY6 C17 C13 SING Y N 25 DY6 C13 H13 SING N N 26 DY6 C18 C14 SING N N 27 DY6 C14 C19 DOUB Y N 28 DY6 C19 C15 SING Y N 29 DY6 C15 H15 SING N N 30 DY6 C20 C16 SING Y N 31 DY6 C16 H16 SING N N 32 DY6 C17 C20 DOUB Y N 33 DY6 C17 H17 SING N N 34 DY6 N21 C18 SING N N 35 DY6 O22 C18 DOUB N N 36 DY6 C19 H19 SING N N 37 DY6 C20 H20 SING N N 38 DY6 C23 N21 SING N N 39 DY6 N21 HN21 SING N N 40 DY6 C24 C23 DOUB Y N 41 DY6 C25 C23 SING Y N 42 DY6 C26 C24 SING Y N 43 DY6 C24 C27 SING N N 44 DY6 C28 C25 DOUB Y N 45 DY6 C25 H25 SING N N 46 DY6 C29 C26 DOUB Y N 47 DY6 C26 H26 SING N N 48 DY6 O31 C27 DOUB N N 49 DY6 C27 O30 SING N N 50 DY6 C29 C28 SING Y N 51 DY6 C28 H28 SING N N 52 DY6 C29 H29 SING N N 53 DY6 O30 HO30 SING N N 54 # 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 DY6 SMILES ACDLabs 10.04 "O=C(O)c1ccccc1NC(=O)c2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4" DY6 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3" DY6 SMILES CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3" DY6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O" DY6 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O" DY6 InChI InChI 1.03 "InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)" DY6 InChIKey InChI 1.03 GYILVHHTCYNIOS-UHFFFAOYSA-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 DY6 "SYSTEMATIC NAME" ACDLabs 10.04 "2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid" DY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-[[(2S)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbonylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DY6 "Create component" 2008-07-28 RCSB DY6 "Modify aromatic_flag" 2011-06-04 RCSB DY6 "Modify descriptor" 2011-06-04 RCSB #