data_QN3 # _chem_comp.id QN3 _chem_comp.name "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 Cl2 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-03 _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 630.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QN3 _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 2QNQ _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 QN3 C2 C2 C 0 1 Y N N -14.737 23.224 -1.764 0.637 -4.315 -2.091 C2 QN3 1 QN3 C6 C6 C 0 1 Y N N -13.649 23.687 -2.543 1.802 -4.998 -1.795 C6 QN3 2 QN3 C5 C5 C 0 1 Y N N -13.749 23.688 -3.956 2.878 -4.324 -1.249 C5 QN3 3 QN3 C20 C20 C 0 1 Y N N -14.934 23.233 -4.606 2.789 -2.966 -0.998 C20 QN3 4 QN3 C27 C27 C 0 1 Y N N -16.049 22.761 -3.834 1.623 -2.284 -1.295 C27 QN3 5 QN3 S9 S9 S 0 1 N N N -17.644 22.156 -4.474 1.509 -0.554 -0.977 S9 QN3 6 QN3 N32 N32 N 0 1 N N N -17.377 20.435 -4.104 1.558 -0.354 0.666 N32 QN3 7 QN3 C24 C24 C 0 1 N N S -16.499 19.696 -5.068 0.345 -0.551 1.464 C24 QN3 8 QN3 C23 C23 C 0 1 N N S -17.120 18.386 -5.696 -0.638 0.622 1.246 C23 QN3 9 QN3 N28 N28 N 0 1 N N N -17.073 18.383 -7.191 -1.699 0.242 0.310 N28 QN3 10 QN3 S8 S8 S 0 1 N N N -18.545 18.702 -8.064 -2.653 1.408 -0.378 S8 QN3 11 QN3 O10 O10 O 0 1 N N N -19.097 19.932 -7.532 -3.948 0.840 -0.512 O10 QN3 12 QN3 O41 O41 O 0 1 N N N -18.224 18.693 -9.490 -2.401 2.608 0.341 O41 QN3 13 QN3 C26 C26 C 0 1 Y N N -19.746 17.373 -7.862 -2.054 1.673 -2.014 C26 QN3 14 QN3 C19 C19 C 0 1 Y N N -20.968 17.669 -7.192 -2.808 1.270 -3.099 C19 QN3 15 QN3 C3 C3 C 0 1 Y N N -21.969 16.672 -7.009 -2.339 1.479 -4.383 C3 QN3 16 QN3 C4 C4 C 0 1 Y N N -21.756 15.352 -7.502 -1.115 2.090 -4.581 C4 QN3 17 QN3 C1 C1 C 0 1 Y N N -20.542 15.036 -8.176 -0.359 2.493 -3.496 C1 QN3 18 QN3 C17 C17 C 0 1 Y N N -19.536 16.035 -8.360 -0.831 2.290 -2.212 C17 QN3 19 QN3 CL1 CL1 CL 0 0 N N N -18.079 15.579 -9.203 0.117 2.796 -0.848 CL1 QN3 20 QN3 C7 C7 C 0 1 N N N -15.845 18.091 -7.974 -1.917 -1.169 -0.016 C7 QN3 21 QN3 C12 C12 C 0 1 Y N N -14.958 19.325 -8.284 -2.798 -1.797 1.032 C12 QN3 22 QN3 C13 C13 C 0 1 Y N N -15.498 20.447 -8.985 -2.240 -2.302 2.192 C13 QN3 23 QN3 C29 C29 C 0 1 Y N N -14.686 21.577 -9.282 -3.048 -2.879 3.154 C29 QN3 24 QN3 C31 C31 C 0 1 Y N N -13.320 21.600 -8.878 -4.414 -2.950 2.956 C31 QN3 25 QN3 C30 C30 C 0 1 Y N N -12.771 20.489 -8.177 -4.972 -2.444 1.797 C30 QN3 26 QN3 C14 C14 C 0 1 Y N N -13.586 19.362 -7.884 -4.165 -1.863 0.838 C14 QN3 27 QN3 C21 C21 C 0 1 N N N -16.331 17.260 -4.976 -1.216 0.859 2.664 C21 QN3 28 QN3 N22 N22 N 0 1 N N N -14.982 17.816 -4.706 -0.046 0.628 3.550 N22 QN3 29 QN3 C25 C25 C 0 1 N N N -15.136 19.267 -4.452 0.682 -0.519 2.967 C25 QN3 30 QN3 C33 C33 C 0 1 N N N -18.009 19.816 -2.912 2.813 0.020 1.322 C33 QN3 31 QN3 C34 C34 C 0 1 Y N N -19.398 19.189 -3.037 2.784 1.488 1.663 C34 QN3 32 QN3 C35 C35 C 0 1 Y N N -20.368 19.700 -3.938 3.064 2.429 0.690 C35 QN3 33 QN3 C36 C36 C 0 1 Y N N -21.656 19.094 -4.018 3.037 3.776 1.003 C36 QN3 34 QN3 C37 C37 C 0 1 Y N N -21.981 17.972 -3.197 2.730 4.180 2.289 C37 QN3 35 QN3 C39 C39 C 0 1 Y N N -21.011 17.458 -2.294 2.449 3.239 3.261 C39 QN3 36 QN3 C38 C38 C 0 1 Y N N -19.727 18.066 -2.216 2.471 1.893 2.947 C38 QN3 37 QN3 O11 O11 O 0 1 N N N -17.733 22.225 -5.926 2.701 0.027 -1.487 O11 QN3 38 QN3 O40 O40 O 0 1 N N N -18.582 22.787 -3.554 0.210 -0.155 -1.391 O40 QN3 39 QN3 C18 C18 C 0 1 Y N N -15.921 22.767 -2.405 0.549 -2.957 -1.846 C18 QN3 40 QN3 CL3 CL3 CL 0 0 N N N -14.955 23.272 -6.327 4.141 -2.120 -0.312 CL3 QN3 41 QN3 H2 H2 H 0 1 N N N -14.668 23.218 -0.686 -0.204 -4.842 -2.518 H2 QN3 42 QN3 H6 H6 H 0 1 N N N -12.748 24.038 -2.062 1.871 -6.057 -1.990 H6 QN3 43 QN3 H5 H5 H 0 1 N N N -12.917 24.038 -4.549 3.788 -4.858 -1.018 H5 QN3 44 QN3 H24 H24 H 0 1 N N N -16.372 20.450 -5.859 -0.129 -1.497 1.204 H24 QN3 45 QN3 H23 H23 H 0 1 N N N -18.202 18.268 -5.536 -0.109 1.508 0.892 H23 QN3 46 QN3 H19 H19 H 0 1 N N N -21.139 18.667 -6.816 -3.764 0.792 -2.945 H19 QN3 47 QN3 H3 H3 H 0 1 N N N -22.888 16.916 -6.497 -2.928 1.163 -5.231 H3 QN3 48 QN3 H4 H4 H 0 1 N N N -22.513 14.594 -7.365 -0.749 2.252 -5.584 H4 QN3 49 QN3 H1 H1 H 0 1 N N N -20.380 14.036 -8.550 0.597 2.970 -3.651 H1 QN3 50 QN3 H71 H71 H 0 1 N N N -16.157 17.654 -8.934 -2.400 -1.246 -0.990 H71 QN3 51 QN3 H72 H72 H 0 1 N N N -15.235 17.417 -7.356 -0.959 -1.688 -0.044 H72 QN3 52 QN3 H13 H13 H 0 1 N N N -16.533 20.437 -9.293 -1.172 -2.247 2.346 H13 QN3 53 QN3 H29 H29 H 0 1 N N N -15.106 22.418 -9.814 -2.612 -3.274 4.059 H29 QN3 54 QN3 H31 H31 H 0 1 N N N -12.703 22.457 -9.103 -5.046 -3.401 3.707 H31 QN3 55 QN3 H30 H30 H 0 1 N N N -11.736 20.503 -7.868 -6.040 -2.500 1.643 H30 QN3 56 QN3 H14 H14 H 0 1 N N N -13.163 18.522 -7.352 -4.601 -1.465 -0.066 H14 QN3 57 QN3 H211 H211 H 0 0 N N N -16.829 16.976 -4.037 -1.580 1.881 2.765 H211 QN3 58 QN3 H212 H212 H 0 0 N N N -16.275 16.351 -5.593 -2.009 0.144 2.880 H212 QN3 59 QN3 HN22 HN22 H 0 0 N N N -14.580 17.369 -3.907 0.542 1.447 3.593 HN22 QN3 60 QN3 H251 H251 H 0 0 N N N -14.313 19.826 -4.921 0.357 -1.445 3.440 H251 QN3 61 QN3 H252 H252 H 0 0 N N N -15.110 19.480 -3.373 1.755 -0.385 3.103 H252 QN3 62 QN3 H331 H331 H 0 0 N N N -17.335 19.009 -2.590 2.934 -0.562 2.235 H331 QN3 63 QN3 H332 H332 H 0 0 N N N -18.161 20.661 -2.224 3.648 -0.180 0.650 H332 QN3 64 QN3 H35 H35 H 0 1 N N N -20.130 20.548 -4.563 3.303 2.113 -0.314 H35 QN3 65 QN3 H36 H36 H 0 1 N N N -22.391 19.487 -4.705 3.257 4.511 0.243 H36 QN3 66 QN3 H37 H37 H 0 1 N N N -22.958 17.517 -3.262 2.710 5.232 2.533 H37 QN3 67 QN3 H39 H39 H 0 1 N N N -21.248 16.609 -1.670 2.210 3.555 4.266 H39 QN3 68 QN3 H38 H38 H 0 1 N N N -18.992 17.674 -1.528 2.248 1.158 3.706 H38 QN3 69 QN3 H18 H18 H 0 1 N N N -16.745 22.416 -1.801 -0.361 -2.424 -2.078 H18 QN3 70 # 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 QN3 O41 S8 DOUB N N 1 QN3 C29 C13 DOUB Y N 2 QN3 C29 C31 SING Y N 3 QN3 CL1 C17 SING N N 4 QN3 C13 C12 SING Y N 5 QN3 C31 C30 DOUB Y N 6 QN3 C17 C1 DOUB Y N 7 QN3 C17 C26 SING Y N 8 QN3 C12 C7 SING N N 9 QN3 C12 C14 DOUB Y N 10 QN3 C30 C14 SING Y N 11 QN3 C1 C4 SING Y N 12 QN3 S8 C26 SING N N 13 QN3 S8 O10 DOUB N N 14 QN3 S8 N28 SING N N 15 QN3 C7 N28 SING N N 16 QN3 C26 C19 DOUB Y N 17 QN3 C4 C3 DOUB Y N 18 QN3 C19 C3 SING Y N 19 QN3 N28 C23 SING N N 20 QN3 CL3 C20 SING N N 21 QN3 O11 S9 DOUB N N 22 QN3 C23 C24 SING N N 23 QN3 C23 C21 SING N N 24 QN3 C24 C25 SING N N 25 QN3 C24 N32 SING N N 26 QN3 C21 N22 SING N N 27 QN3 N22 C25 SING N N 28 QN3 C20 C5 DOUB Y N 29 QN3 C20 C27 SING Y N 30 QN3 S9 N32 SING N N 31 QN3 S9 C27 SING N N 32 QN3 S9 O40 DOUB N N 33 QN3 N32 C33 SING N N 34 QN3 C36 C35 DOUB Y N 35 QN3 C36 C37 SING Y N 36 QN3 C5 C6 SING Y N 37 QN3 C35 C34 SING Y N 38 QN3 C27 C18 DOUB Y N 39 QN3 C37 C39 DOUB Y N 40 QN3 C34 C33 SING N N 41 QN3 C34 C38 DOUB Y N 42 QN3 C6 C2 DOUB Y N 43 QN3 C18 C2 SING Y N 44 QN3 C39 C38 SING Y N 45 QN3 C2 H2 SING N N 46 QN3 C6 H6 SING N N 47 QN3 C5 H5 SING N N 48 QN3 C24 H24 SING N N 49 QN3 C23 H23 SING N N 50 QN3 C19 H19 SING N N 51 QN3 C3 H3 SING N N 52 QN3 C4 H4 SING N N 53 QN3 C1 H1 SING N N 54 QN3 C7 H71 SING N N 55 QN3 C7 H72 SING N N 56 QN3 C13 H13 SING N N 57 QN3 C29 H29 SING N N 58 QN3 C31 H31 SING N N 59 QN3 C30 H30 SING N N 60 QN3 C14 H14 SING N N 61 QN3 C21 H211 SING N N 62 QN3 C21 H212 SING N N 63 QN3 N22 HN22 SING N N 64 QN3 C25 H251 SING N N 65 QN3 C25 H252 SING N N 66 QN3 C33 H331 SING N N 67 QN3 C33 H332 SING N N 68 QN3 C35 H35 SING N N 69 QN3 C36 H36 SING N N 70 QN3 C37 H37 SING N N 71 QN3 C39 H39 SING N N 72 QN3 C38 H38 SING N N 73 QN3 C18 H18 SING N N 74 # 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 QN3 SMILES ACDLabs 10.04 "O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl" QN3 SMILES_CANONICAL CACTVS 3.341 "Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl" QN3 SMILES CACTVS 3.341 "Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl" QN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl" QN3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl" QN3 InChI InChI 1.03 "InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1" QN3 InChIKey InChI 1.03 LCDFLCDWPLFFSC-NSOVKSMOSA-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 QN3 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)" QN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-N-[(3S,4S)-4-[(2-chlorophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QN3 "Create component" 2007-08-03 RCSB QN3 "Modify aromatic_flag" 2011-06-04 RCSB QN3 "Modify descriptor" 2011-06-04 RCSB #