data_0N6 # _chem_comp.id 0N6 _chem_comp.name "(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2012-03-23 _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 438.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0N6 _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 4E47 _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 0N6 C9 C9 C 0 1 Y N N -25.365 16.885 6.641 -2.114 -1.119 -0.799 C9 0N6 1 0N6 C5 C5 C 0 1 Y N N -24.755 15.627 6.732 -3.116 -1.104 0.159 C5 0N6 2 0N6 C3 C3 C 0 1 N N N -24.050 15.039 5.490 -4.475 -0.580 -0.231 C3 0N6 3 0N6 C2 C2 C 0 1 N N N -23.865 13.525 5.678 -5.519 -1.021 0.796 C2 0N6 4 0N6 N1 N1 N 0 1 N N N -23.228 13.266 6.988 -5.023 -0.685 2.140 N1 0N6 5 0N6 C1 C1 C 0 1 N N N -24.161 13.538 8.112 -3.911 -1.567 2.507 C1 0N6 6 0N6 C4 C4 C 0 1 Y N N -24.803 14.918 7.938 -2.854 -1.556 1.434 C4 0N6 7 0N6 C6 C6 C 0 1 Y N N -25.477 15.456 9.025 -1.586 -2.020 1.752 C6 0N6 8 0N6 C7 C7 C 0 1 Y N N -26.027 16.726 8.949 -0.588 -2.032 0.798 C7 0N6 9 0N6 C8 C8 C 0 1 Y N N -26.039 17.417 7.740 -0.853 -1.582 -0.481 C8 0N6 10 0N6 S1 S1 S 0 1 N N N -26.843 18.997 7.666 0.416 -1.598 -1.704 S1 0N6 11 0N6 O1 O1 O 0 1 N N N -26.517 19.773 8.912 1.355 -2.582 -1.294 O1 0N6 12 0N6 O3 O3 O 0 1 N N N -26.355 19.728 6.443 -0.241 -1.627 -2.963 O3 0N6 13 0N6 N2 N2 N 0 1 N N N -28.506 18.830 7.525 1.198 -0.141 -1.618 N2 0N6 14 0N6 C10 C10 C 0 1 N N R -29.311 18.564 8.735 1.953 0.216 -0.414 C10 0N6 15 0N6 C12 C12 C 0 1 N N N -30.041 19.845 9.178 3.404 -0.144 -0.605 C12 0N6 16 0N6 O2 O2 O 0 1 N N N -30.148 20.801 8.404 3.771 -0.649 -1.645 O2 0N6 17 0N6 N3 N3 N 0 1 N N N -30.519 19.948 10.422 4.293 0.095 0.379 N3 0N6 18 0N6 C13 C13 C 0 1 N N N -31.221 21.134 10.948 5.731 -0.205 0.326 C13 0N6 19 0N6 C14 C14 C 0 1 N N N -31.536 20.819 12.427 6.337 0.214 1.682 C14 0N6 20 0N6 C15 C15 C 0 1 N N N -30.799 19.514 12.750 5.109 0.204 2.630 C15 0N6 21 0N6 C16 C16 C 0 1 N N N -30.453 18.865 11.421 3.985 0.706 1.685 C16 0N6 22 0N6 C11 C11 C 0 1 N N N -30.347 17.490 8.347 1.830 1.720 -0.162 C11 0N6 23 0N6 C17 C17 C 0 1 Y N N -29.653 16.118 8.272 0.396 2.061 0.151 C17 0N6 24 0N6 C22 C22 C 0 1 Y N N -29.012 15.738 7.100 -0.472 2.389 -0.870 C22 0N6 25 0N6 C18 C18 C 0 1 Y N N -29.589 15.286 9.396 -0.049 2.039 1.461 C18 0N6 26 0N6 C19 C19 C 0 1 Y N N -28.905 14.068 9.342 -1.365 2.350 1.757 C19 0N6 27 0N6 C20 C20 C 0 1 Y N N -28.324 13.663 8.144 -2.242 2.685 0.746 C20 0N6 28 0N6 C21 C21 C 0 1 Y N N -28.377 14.496 7.028 -1.801 2.704 -0.579 C21 0N6 29 0N6 C23 C23 C 0 1 N N N -27.762 14.093 5.802 -2.707 3.046 -1.633 C23 0N6 30 0N6 N4 N4 N 0 1 N N N -27.270 13.784 4.824 -3.426 3.317 -2.470 N4 0N6 31 0N6 H1 H1 H 0 1 N N N -25.313 17.444 5.718 -2.322 -0.771 -1.800 H1 0N6 32 0N6 H2 H2 H 0 1 N N N -23.067 15.516 5.366 -4.445 0.509 -0.271 H2 0N6 33 0N6 H3 H3 H 0 1 N N N -24.664 15.226 4.597 -4.745 -0.969 -1.212 H3 0N6 34 0N6 H4 H4 H 0 1 N N N -24.846 13.028 5.642 -6.458 -0.500 0.610 H4 0N6 35 0N6 H5 H5 H 0 1 N N N -23.225 13.131 4.875 -5.673 -2.097 0.721 H5 0N6 36 0N6 H6 H6 H 0 1 N N N -22.943 12.308 7.027 -4.748 0.284 2.192 H6 0N6 37 0N6 H8 H8 H 0 1 N N N -24.948 12.769 8.126 -3.475 -1.227 3.446 H8 0N6 38 0N6 H9 H9 H 0 1 N N N -23.605 13.512 9.061 -4.284 -2.584 2.631 H9 0N6 39 0N6 H10 H10 H 0 1 N N N -25.574 14.882 9.935 -1.378 -2.372 2.752 H10 0N6 40 0N6 H11 H11 H 0 1 N N N -26.449 17.182 9.832 0.398 -2.394 1.052 H11 0N6 41 0N6 H12 H12 H 0 1 N N N -28.852 19.679 7.125 1.157 0.477 -2.365 H12 0N6 42 0N6 H13 H13 H 0 1 N N N -28.676 18.193 9.553 1.553 -0.330 0.441 H13 0N6 43 0N6 H14 H14 H 0 1 N N N -30.577 22.023 10.875 5.881 -1.273 0.168 H14 0N6 44 0N6 H15 H15 H 0 1 N N N -32.151 21.308 10.387 6.198 0.361 -0.480 H15 0N6 45 0N6 H16 H16 H 0 1 N N N -31.176 21.631 13.075 7.084 -0.508 2.011 H16 0N6 46 0N6 H17 H17 H 0 1 N N N -32.619 20.690 12.568 6.767 1.214 1.619 H17 0N6 47 0N6 H18 H18 H 0 1 N N N -31.447 18.849 13.339 4.900 -0.804 2.989 H18 0N6 48 0N6 H19 H19 H 0 1 N N N -29.881 19.728 13.317 5.253 0.891 3.464 H19 0N6 49 0N6 H20 H20 H 0 1 N N N -31.179 18.075 11.179 4.008 1.793 1.610 H20 0N6 50 0N6 H21 H21 H 0 1 N N N -29.441 18.435 11.455 3.012 0.370 2.042 H21 0N6 51 0N6 H22 H22 H 0 1 N N N -30.782 17.736 7.367 2.462 2.000 0.681 H22 0N6 52 0N6 H23 H23 H 0 1 N N N -31.144 17.458 9.104 2.147 2.265 -1.051 H23 0N6 53 0N6 H24 H24 H 0 1 N N N -29.005 16.401 6.247 -0.125 2.402 -1.893 H24 0N6 54 0N6 H25 H25 H 0 1 N N N -30.073 15.588 10.313 0.633 1.777 2.256 H25 0N6 55 0N6 H26 H26 H 0 1 N N N -28.828 13.447 10.222 -1.706 2.331 2.781 H26 0N6 56 0N6 H27 H27 H 0 1 N N N -27.832 12.704 8.079 -3.268 2.928 0.979 H27 0N6 57 # 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 0N6 N4 C23 TRIP N N 1 0N6 C3 C2 SING N N 2 0N6 C3 C5 SING N N 3 0N6 C2 N1 SING N N 4 0N6 C23 C21 SING N N 5 0N6 O3 S1 DOUB N N 6 0N6 C9 C5 DOUB Y N 7 0N6 C9 C8 SING Y N 8 0N6 C5 C4 SING Y N 9 0N6 N1 C1 SING N N 10 0N6 C21 C22 DOUB Y N 11 0N6 C21 C20 SING Y N 12 0N6 C22 C17 SING Y N 13 0N6 N2 S1 SING N N 14 0N6 N2 C10 SING N N 15 0N6 S1 C8 SING N N 16 0N6 S1 O1 DOUB N N 17 0N6 C8 C7 DOUB Y N 18 0N6 C4 C1 SING N N 19 0N6 C4 C6 DOUB Y N 20 0N6 C20 C19 DOUB Y N 21 0N6 C17 C11 SING N N 22 0N6 C17 C18 DOUB Y N 23 0N6 C11 C10 SING N N 24 0N6 O2 C12 DOUB N N 25 0N6 C10 C12 SING N N 26 0N6 C7 C6 SING Y N 27 0N6 C12 N3 SING N N 28 0N6 C19 C18 SING Y N 29 0N6 N3 C13 SING N N 30 0N6 N3 C16 SING N N 31 0N6 C13 C14 SING N N 32 0N6 C16 C15 SING N N 33 0N6 C14 C15 SING N N 34 0N6 C9 H1 SING N N 35 0N6 C3 H2 SING N N 36 0N6 C3 H3 SING N N 37 0N6 C2 H4 SING N N 38 0N6 C2 H5 SING N N 39 0N6 N1 H6 SING N N 40 0N6 C1 H8 SING N N 41 0N6 C1 H9 SING N N 42 0N6 C6 H10 SING N N 43 0N6 C7 H11 SING N N 44 0N6 N2 H12 SING N N 45 0N6 C10 H13 SING N N 46 0N6 C13 H14 SING N N 47 0N6 C13 H15 SING N N 48 0N6 C14 H16 SING N N 49 0N6 C14 H17 SING N N 50 0N6 C15 H18 SING N N 51 0N6 C15 H19 SING N N 52 0N6 C16 H20 SING N N 53 0N6 C16 H21 SING N N 54 0N6 C11 H22 SING N N 55 0N6 C11 H23 SING N N 56 0N6 C22 H24 SING N N 57 0N6 C18 H25 SING N N 58 0N6 C19 H26 SING N N 59 0N6 C20 H27 SING N N 60 # 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 0N6 SMILES ACDLabs 12.01 "O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4" 0N6 InChI InChI 1.03 "InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1" 0N6 InChIKey InChI 1.03 WWKTZMSNGFQJAG-JOCHJYFZSA-N 0N6 SMILES_CANONICAL CACTVS 3.370 "O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4" 0N6 SMILES CACTVS 3.370 "O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4" 0N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4" 0N6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4" # 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 0N6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" 0N6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R)-3-(3-cyanophenyl)-1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-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 0N6 "Create component" 2012-03-15 RCSB 0N6 "Modify name" 2012-03-20 RCSB #