data_0NW
# 
_chem_comp.id                                    0NW 
_chem_comp.name                                  "3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H33 Cl2 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-27 
_chem_comp.pdbx_modified_date                    2012-06-15 
_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                        602.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NW 
_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        4E7R 
_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 
0NW C1  C1  C  0 1 Y N N -3.119 -16.404 -21.099 4.909  -1.118 2.120  C1  0NW 1  
0NW C2  C2  C  0 1 Y N N -2.578 -15.818 -22.243 5.111  -2.407 1.672  C2  0NW 2  
0NW C3  C3  C  0 1 Y N N -1.312 -16.181 -22.689 4.825  -2.735 0.347  C3  0NW 3  
0NW C7  C7  C  0 1 N N N -0.324 -18.787 -20.117 3.608  0.589  -0.990 C7  0NW 4  
0NW C8  C8  C  0 1 N N S -0.656 -20.196 -20.629 2.079  0.604  -0.929 C8  0NW 5  
0NW C9  C9  C  0 1 N N N -2.097 -20.368 -21.035 1.548  1.640  -1.886 C9  0NW 6  
0NW C12 C12 C  0 1 N N N -4.399 -20.812 -20.490 0.943  3.953  -2.413 C12 0NW 7  
0NW C13 C13 C  0 1 N N N -4.983 -22.056 -19.838 -0.047 4.774  -1.582 C13 0NW 8  
0NW C14 C14 C  0 1 N N N -4.787 -22.013 -18.338 0.673  5.353  -0.362 C14 0NW 9  
0NW C15 C15 C  0 1 N N N -3.286 -22.081 -18.125 1.203  4.211  0.508  C15 0NW 10 
0NW C16 C16 C  0 1 N N N -2.634 -20.827 -18.698 2.208  3.383  -0.299 C16 0NW 11 
0NW C30 C30 C  0 1 Y N N -0.648 -25.355 -20.870 -0.923 0.126  2.671  C30 0NW 12 
0NW C31 C31 C  0 1 Y N N -1.784 -25.393 -21.680 -2.228 -0.141 2.311  C31 0NW 13 
0NW C32 C32 C  0 1 Y N N -2.035 -24.333 -22.540 -2.492 -0.932 1.194  C32 0NW 14 
0NW C33 C33 C  0 1 Y N N -1.164 -23.239 -22.535 -1.436 -1.448 0.447  C33 0NW 15 
0NW C34 C34 C  0 1 Y N N -3.241 -24.271 -23.425 -3.893 -1.224 0.803  C34 0NW 16 
0NW C35 C35 C  0 1 Y N N -3.150 -23.938 -24.773 -4.306 -1.032 -0.515 C35 0NW 17 
0NW C44 C44 C  0 1 N N N -0.713 -15.539 -23.907 5.040  -4.117 -0.140 C44 0NW 18 
0NW N46 N46 N  0 1 N N N -1.459 -14.764 -24.685 4.771  -4.420 -1.378 N46 0NW 19 
0NW N45 N45 N  0 1 N N N 0.510  -15.713 -24.185 5.523  -5.082 0.716  N45 0NW 20 
0NW C4  C4  C  0 1 Y N N -0.590 -17.133 -21.985 4.335  -1.756 -0.517 C4  0NW 21 
0NW C5  C5  C  0 1 Y N N -1.134 -17.733 -20.852 4.137  -0.470 -0.058 C5  0NW 22 
0NW N24 N24 N  0 1 N N N 0.170  -20.542 -21.769 1.562  -0.715 -1.302 N24 0NW 23 
0NW S25 S25 S  0 1 N N N 0.976  -21.933 -21.755 1.203  -1.826 -0.127 S25 0NW 24 
0NW C28 C28 C  0 1 Y N N -0.024 -23.195 -21.734 -0.134 -1.174 0.816  C28 0NW 25 
0NW C39 C39 C  0 1 Y N N -4.499 -24.483 -22.866 -4.800 -1.695 1.750  C39 0NW 26 
0NW C38 C38 C  0 1 Y N N -5.641 -24.387 -23.657 -6.102 -1.965 1.381  C38 0NW 27 
0NW C37 C37 C  0 1 Y N N -5.532 -24.064 -25.003 -6.509 -1.769 0.072  C37 0NW 28 
0NW CL2 CL2 CL 0 0 N N N -6.963 -23.910 -26.072 -8.148 -2.112 -0.385 CL2 0NW 29 
0NW C36 C36 C  0 1 Y N N -4.291 -23.841 -25.554 -5.610 -1.311 -0.875 C36 0NW 30 
0NW CL1 CL1 CL 0 0 N N N -1.595 -23.628 -25.612 -3.182 -0.445 -1.701 CL1 0NW 31 
0NW C29 C29 C  0 1 Y N N 0.227  -24.272 -20.888 0.122  -0.385 1.923  C29 0NW 32 
0NW O27 O27 O  0 1 N N N 1.800  -21.927 -22.930 0.699  -2.972 -0.800 O27 0NW 33 
0NW O26 O26 O  0 1 N N N 1.771  -21.953 -20.563 2.326  -1.867 0.743  O26 0NW 34 
0NW N11 N11 N  0 1 N N N -2.996 -20.676 -20.106 1.566  2.944  -1.545 N11 0NW 35 
0NW C17 C17 C  0 1 N N N -5.453 -23.227 -17.700 -0.305 6.202  0.452  C17 0NW 36 
0NW C18 C18 C  0 1 N N N -5.200 -23.308 -16.194 0.443  6.881  1.602  C18 0NW 37 
0NW N19 N19 N  0 1 N N N -6.007 -22.329 -15.487 -0.496 7.696  2.383  N19 0NW 38 
0NW O10 O10 O  0 1 N N N -2.411 -20.236 -22.208 1.105  1.301  -2.963 O10 0NW 39 
0NW C6  C6  C  0 1 Y N N -2.398 -17.364 -20.400 4.423  -0.151 1.258  C6  0NW 40 
0NW H1  H1  H  0 1 N N N -4.100 -16.111 -20.756 5.126  -0.864 3.147  H1  0NW 41 
0NW H2  H2  H  0 1 N N N -3.146 -15.077 -22.786 5.491  -3.161 2.345  H2  0NW 42 
0NW H3  H3  H  0 1 N N N 0.747  -18.591 -20.274 3.928  0.369  -2.009 H3  0NW 43 
0NW H4  H4  H  0 1 N N N -0.553 -18.732 -19.043 3.993  1.563  -0.690 H4  0NW 44 
0NW H5  H5  H  0 1 N N N -0.446 -20.904 -19.814 1.758  0.847  0.084  H5  0NW 45 
0NW H6  H6  H  0 1 N N N -4.958 -19.926 -20.156 0.415  3.458  -3.228 H6  0NW 46 
0NW H7  H7  H  0 1 N N N -4.473 -20.902 -21.584 1.712  4.610  -2.819 H7  0NW 47 
0NW H8  H8  H  0 1 N N N -6.059 -22.110 -20.061 -0.445 5.588  -2.189 H8  0NW 48 
0NW H9  H9  H  0 1 N N N -4.480 -22.946 -20.243 -0.865 4.133  -1.252 H9  0NW 49 
0NW H10 H10 H  0 1 N N N -5.197 -21.082 -17.918 1.505  5.974  -0.692 H10 0NW 50 
0NW H11 H11 H  0 1 N N N -2.883 -22.969 -18.634 1.696  4.623  1.389  H11 0NW 51 
0NW H12 H12 H  0 1 N N N -3.071 -22.147 -17.048 0.374  3.575  0.819  H12 0NW 52 
0NW H13 H13 H  0 1 N N N -1.541 -20.912 -18.610 3.080  3.994  -0.533 H13 0NW 53 
0NW H14 H14 H  0 1 N N N -2.980 -19.947 -18.136 2.516  2.514  0.282  H14 0NW 54 
0NW H15 H15 H  0 1 N N N -0.442 -26.187 -20.213 -0.717 0.739  3.536  H15 0NW 55 
0NW H16 H16 H  0 1 N N N -2.458 -26.236 -21.638 -3.044 0.261  2.894  H16 0NW 56 
0NW H17 H17 H  0 1 N N N -1.383 -22.397 -23.175 -1.635 -2.062 -0.419 H17 0NW 57 
0NW H18 H18 H  0 1 N N N -2.398 -14.690 -24.350 4.431  -3.741 -1.981 H18 0NW 58 
0NW H19 H19 H  0 1 N N N 1.082  -16.280 -23.592 5.723  -4.856 1.638  H19 0NW 59 
0NW H20 H20 H  0 1 N N N 0.904  -15.283 -24.997 5.664  -5.987 0.397  H20 0NW 60 
0NW H21 H21 H  0 1 N N N 0.399  -17.411 -22.317 4.112  -2.004 -1.545 H21 0NW 61 
0NW H22 H22 H  0 1 N N N 0.846  -19.813 -21.873 1.430  -0.938 -2.237 H22 0NW 62 
0NW H23 H23 H  0 1 N N N -4.589 -24.722 -21.817 -4.485 -1.849 2.771  H23 0NW 63 
0NW H24 H24 H  0 1 N N N -6.614 -24.564 -23.223 -6.805 -2.331 2.115  H24 0NW 64 
0NW H25 H25 H  0 1 N N N -4.206 -23.589 -26.601 -5.932 -1.160 -1.895 H25 0NW 65 
0NW H26 H26 H  0 1 N N N 1.097  -24.267 -20.248 1.142  -0.172 2.207  H26 0NW 66 
0NW H27 H27 H  0 1 N N N -6.538 -23.166 -17.873 -0.749 6.962  -0.191 H27 0NW 67 
0NW H28 H28 H  0 1 N N N -5.056 -24.137 -18.174 -1.091 5.564  0.857  H28 0NW 68 
0NW H29 H29 H  0 1 N N N -5.459 -24.316 -15.837 0.887  6.121  2.245  H29 0NW 69 
0NW H30 H30 H  0 1 N N N -4.136 -23.111 -15.995 1.229  7.519  1.197  H30 0NW 70 
0NW H31 H31 H  0 1 N N N -5.829 -22.396 -14.505 -0.026 8.155  3.149  H31 0NW 71 
0NW H32 H32 H  0 1 N N N -5.772 -21.411 -15.806 -0.969 8.366  1.796  H32 0NW 72 
0NW H34 H34 H  0 1 N N N -2.814 -17.820 -19.514 4.262  0.855  1.614  H34 0NW 73 
# 
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 
0NW CL2 C37 SING N N 1  
0NW CL1 C35 SING N N 2  
0NW C36 C37 DOUB Y N 3  
0NW C36 C35 SING Y N 4  
0NW C37 C38 SING Y N 5  
0NW C35 C34 DOUB Y N 6  
0NW N46 C44 DOUB N N 7  
0NW N45 C44 SING N N 8  
0NW C44 C3  SING N N 9  
0NW C38 C39 DOUB Y N 10 
0NW C34 C39 SING Y N 11 
0NW C34 C32 SING N N 12 
0NW O27 S25 DOUB N N 13 
0NW C3  C2  DOUB Y N 14 
0NW C3  C4  SING Y N 15 
0NW C32 C33 DOUB Y N 16 
0NW C32 C31 SING Y N 17 
0NW C33 C28 SING Y N 18 
0NW C2  C1  SING Y N 19 
0NW O10 C9  DOUB N N 20 
0NW C4  C5  DOUB Y N 21 
0NW N24 S25 SING N N 22 
0NW N24 C8  SING N N 23 
0NW S25 C28 SING N N 24 
0NW S25 O26 DOUB N N 25 
0NW C28 C29 DOUB Y N 26 
0NW C31 C30 DOUB Y N 27 
0NW C1  C6  DOUB Y N 28 
0NW C9  C8  SING N N 29 
0NW C9  N11 SING N N 30 
0NW C29 C30 SING Y N 31 
0NW C5  C6  SING Y N 32 
0NW C5  C7  SING N N 33 
0NW C8  C7  SING N N 34 
0NW C12 N11 SING N N 35 
0NW C12 C13 SING N N 36 
0NW N11 C16 SING N N 37 
0NW C13 C14 SING N N 38 
0NW C16 C15 SING N N 39 
0NW C14 C15 SING N N 40 
0NW C14 C17 SING N N 41 
0NW C17 C18 SING N N 42 
0NW C18 N19 SING N N 43 
0NW C1  H1  SING N N 44 
0NW C2  H2  SING N N 45 
0NW C7  H3  SING N N 46 
0NW C7  H4  SING N N 47 
0NW C8  H5  SING N N 48 
0NW C12 H6  SING N N 49 
0NW C12 H7  SING N N 50 
0NW C13 H8  SING N N 51 
0NW C13 H9  SING N N 52 
0NW C14 H10 SING N N 53 
0NW C15 H11 SING N N 54 
0NW C15 H12 SING N N 55 
0NW C16 H13 SING N N 56 
0NW C16 H14 SING N N 57 
0NW C30 H15 SING N N 58 
0NW C31 H16 SING N N 59 
0NW C33 H17 SING N N 60 
0NW N46 H18 SING N N 61 
0NW N45 H19 SING N N 62 
0NW N45 H20 SING N N 63 
0NW C4  H21 SING N N 64 
0NW N24 H22 SING N N 65 
0NW C39 H23 SING N N 66 
0NW C38 H24 SING N N 67 
0NW C36 H25 SING N N 68 
0NW C29 H26 SING N N 69 
0NW C17 H27 SING N N 70 
0NW C17 H28 SING N N 71 
0NW C18 H29 SING N N 72 
0NW C18 H30 SING N N 73 
0NW N19 H31 SING N N 74 
0NW N19 H32 SING N N 75 
0NW C6  H34 SING N N 76 
# 
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 
0NW SMILES           ACDLabs              12.01 "O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4"                                                                                                                                
0NW InChI            InChI                1.03  "InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1" 
0NW InChIKey         InChI                1.03  ZLCINVZAICQINL-MHZLTWQESA-N                                                                                                                                                                                   
0NW SMILES_CANONICAL CACTVS               3.370 "NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl"                                                                                                                         
0NW SMILES           CACTVS               3.370 "NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl"                                                                                                                            
0NW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/N"                                                                                                                         
0NW SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl"                                                                                                                                  
# 
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 
0NW "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide"            
0NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(2S)-3-[4-(2-azanylethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxidanylidene-propyl]benzenecarboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0NW "Create component" 2012-03-27 RCSB 
# 
