data_C4H
# 
_chem_comp.id                                    C4H 
_chem_comp.name                                  N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        409.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C4H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2DOO 
_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 
C4H C1   C1   C 0 1 Y N N 29.607 45.804 33.471 -4.274 0.872  0.552  C1   C4H 1  
C4H C2   C2   C 0 1 Y N N 28.845 44.683 32.942 -4.422 0.866  1.947  C2   C4H 2  
C4H C3   C3   C 0 1 Y N N 30.205 46.953 32.694 -4.792 1.922  -0.235 C3   C4H 3  
C4H N4   N4   N 0 1 N N N 30.124 47.132 31.146 -5.463 2.986  0.365  N4   C4H 4  
C4H C5   C5   C 0 1 N N N 28.990 47.758 30.811 -4.710 4.202  0.031  C5   C4H 5  
C4H C6   C6   C 0 1 N N N 30.306 46.135 30.487 -6.764 3.097  -0.306 C6   C4H 6  
C4H C7   C7   C 0 1 Y N N 30.915 47.955 33.430 -4.624 1.889  -1.604 C7   C4H 7  
C4H C8   C8   C 0 1 Y N N 31.068 47.915 34.845 -3.956 0.832  -2.213 C8   C4H 8  
C4H C9   C9   C 0 1 Y N N 30.507 46.838 35.581 -3.452 -0.198 -1.478 C9   C4H 9  
C4H C10  C10  C 0 1 Y N N 29.767 45.772 34.940 -3.602 -0.203 -0.081 C10  C4H 10 
C4H C11  C11  C 0 1 Y N N 29.202 44.654 35.755 -3.091 -1.252 0.702  C11  C4H 11 
C4H C12  C12  C 0 1 Y N N 28.468 43.606 35.107 -3.257 -1.227 2.053  C12  C4H 12 
C4H C13  C13  C 0 1 Y N N 28.303 43.631 33.719 -3.919 -0.170 2.674  C13  C4H 13 
C4H S14  S14  S 0 1 N N N 29.414 44.600 37.519 -2.250 -2.600 -0.061 S14  C4H 14 
C4H N15  N15  N 0 1 N N N 30.832 44.408 37.977 -0.876 -1.994 -0.760 N15  C4H 15 
C4H C16  C16  C 0 1 N N N 31.876 43.839 37.094 0.175  -1.410 0.077  C16  C4H 16 
C4H C17  C17  C 0 1 N N N 32.527 42.566 37.758 1.469  -1.303 -0.731 C17  C4H 17 
C4H C18  C18  C 0 1 N N N 33.055 42.931 39.222 2.567  -0.693 0.144  C18  C4H 18 
C4H C19  C19  C 0 1 N N N 33.768 41.785 39.906 3.862  -0.586 -0.664 C19  C4H 19 
C4H N20  N20  N 0 1 N N N 33.952 42.003 41.380 4.913  -0.002 0.173  N20  C4H 20 
C4H C21  C21  C 0 1 N N N 33.167 41.130 42.308 6.148  0.190  -0.332 C21  C4H 21 
C4H O22  O22  O 0 1 N N N 32.408 40.278 41.845 6.389  -0.122 -1.479 O22  C4H 22 
C4H C23  C23  C 0 1 N N N 33.351 41.377 43.844 7.229  0.790  0.529  C23  C4H 23 
C4H C24  C24  C 0 1 N N N 32.173 40.919 44.692 8.524  0.898  -0.279 C24  C4H 24 
C4H S25  S25  S 0 1 N N N 30.676 41.952 44.806 9.825  1.621  0.757  S25  C4H 25 
C4H O26  O26  O 0 1 N N N 28.558 43.507 38.101 -1.809 -3.432 1.003  O26  C4H 26 
C4H O27  O27  O 0 1 N N N 29.009 45.908 38.076 -3.081 -3.012 -1.138 O27  C4H 27 
C4H H2   H2   H 0 1 N N N 28.680 44.651 31.875 -4.933 1.679  2.442  H2   C4H 28 
C4H H51  1H5  H 0 1 N N N 28.423 47.135 30.103 -5.198 5.067  0.481  H51  C4H 29 
C4H H52  2H5  H 0 1 N N N 29.229 48.723 30.341 -3.693 4.117  0.416  H52  C4H 30 
C4H H53  3H5  H 0 1 N N N 28.385 47.930 31.713 -4.679 4.325  -1.052 H53  C4H 31 
C4H H61  1H6  H 0 1 N N N 29.473 45.434 30.645 -7.363 2.213  -0.088 H61  C4H 32 
C4H H62  2H6  H 0 1 N N N 31.249 45.660 30.794 -7.284 3.986  0.053  H62  C4H 33 
C4H H63  3H6  H 0 1 N N N 30.361 46.404 29.422 -6.612 3.176  -1.383 H63  C4H 34 
C4H H7   H7   H 0 1 N N N 31.355 48.779 32.887 -5.016 2.693  -2.209 H7   C4H 35 
C4H H8   H8   H 0 1 N N N 31.607 48.699 35.355 -3.836 0.827  -3.286 H8   C4H 36 
C4H H9   H9   H 0 1 N N N 30.637 46.814 36.653 -2.937 -1.011 -1.969 H9   C4H 37 
C4H H12  H12  H 0 1 N N N 28.044 42.801 35.689 -2.867 -2.036 2.652  H12  C4H 38 
C4H H13  H13  H 0 1 N N N 27.755 42.837 33.233 -4.034 -0.171 3.748  H13  C4H 39 
C4H H15  H15  H 0 1 N N N 31.159 45.321 38.221 -0.767 -2.027 -1.723 H15  C4H 40 
C4H H161 1H16 H 0 0 N N N 32.658 44.596 36.933 -0.132 -0.417 0.406  H161 C4H 41 
C4H H162 2H16 H 0 0 N N N 31.420 43.552 36.135 0.341  -2.045 0.948  H162 C4H 42 
C4H H171 1H17 H 0 0 N N N 33.372 42.225 37.141 1.776  -2.296 -1.059 H171 C4H 43 
C4H H172 2H17 H 0 0 N N N 31.775 41.767 37.830 1.303  -0.668 -1.601 H172 C4H 44 
C4H H181 1H18 H 0 0 N N N 32.176 43.181 39.834 2.260  0.300  0.472  H181 C4H 45 
C4H H182 2H18 H 0 0 N N N 33.760 43.770 39.133 2.733  -1.328 1.014  H182 C4H 46 
C4H H191 1H19 H 0 0 N N N 34.769 41.703 39.457 4.169  -1.579 -0.993 H191 C4H 47 
C4H H192 2H19 H 0 0 N N N 33.170 40.872 39.764 3.695  0.049  -1.535 H192 C4H 48 
C4H H20  H20  H 0 1 N N N 34.575 42.704 41.728 4.720  0.248  1.090  H20  C4H 49 
C4H H231 1H23 H 0 0 N N N 33.443 42.464 43.985 6.922  1.783  0.857  H231 C4H 50 
C4H H232 2H23 H 0 0 N N N 34.242 40.822 44.173 7.395  0.155  1.399  H232 C4H 51 
C4H H241 1H24 H 0 0 N N N 32.572 40.927 45.717 8.831  -0.095 -0.607 H241 C4H 52 
C4H H242 2H24 H 0 0 N N N 31.848 39.957 44.269 8.357  1.533  -1.149 H242 C4H 53 
C4H H25  H25  H 0 1 N N N 30.413 42.198 46.055 10.846 1.626  -0.119 H25  C4H 54 
# 
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 
C4H C1  C2   SING Y N 1  
C4H C1  C3   DOUB Y N 2  
C4H C1  C10  SING Y N 3  
C4H C2  C13  DOUB Y N 4  
C4H C2  H2   SING N N 5  
C4H C3  N4   SING N N 6  
C4H C3  C7   SING Y N 7  
C4H N4  C5   SING N N 8  
C4H N4  C6   SING N N 9  
C4H C5  H51  SING N N 10 
C4H C5  H52  SING N N 11 
C4H C5  H53  SING N N 12 
C4H C6  H61  SING N N 13 
C4H C6  H62  SING N N 14 
C4H C6  H63  SING N N 15 
C4H C7  C8   DOUB Y N 16 
C4H C7  H7   SING N N 17 
C4H C8  C9   SING Y N 18 
C4H C8  H8   SING N N 19 
C4H C9  C10  DOUB Y N 20 
C4H C9  H9   SING N N 21 
C4H C10 C11  SING Y N 22 
C4H C11 C12  DOUB Y N 23 
C4H C11 S14  SING N N 24 
C4H C12 C13  SING Y N 25 
C4H C12 H12  SING N N 26 
C4H C13 H13  SING N N 27 
C4H S14 N15  SING N N 28 
C4H S14 O26  DOUB N N 29 
C4H S14 O27  DOUB N N 30 
C4H N15 C16  SING N N 31 
C4H N15 H15  SING N N 32 
C4H C16 C17  SING N N 33 
C4H C16 H161 SING N N 34 
C4H C16 H162 SING N N 35 
C4H C17 C18  SING N N 36 
C4H C17 H171 SING N N 37 
C4H C17 H172 SING N N 38 
C4H C18 C19  SING N N 39 
C4H C18 H181 SING N N 40 
C4H C18 H182 SING N N 41 
C4H C19 N20  SING N N 42 
C4H C19 H191 SING N N 43 
C4H C19 H192 SING N N 44 
C4H N20 C21  SING N N 45 
C4H N20 H20  SING N N 46 
C4H C21 O22  DOUB N N 47 
C4H C21 C23  SING N N 48 
C4H C23 C24  SING N N 49 
C4H C23 H231 SING N N 50 
C4H C23 H232 SING N N 51 
C4H C24 S25  SING N N 52 
C4H C24 H241 SING N N 53 
C4H C24 H242 SING N N 54 
C4H S25 H25  SING N N 55 
# 
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 
C4H SMILES           ACDLabs              10.04 O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)CCS                                                                                                          
C4H InChI            InChI                1.02b InChI=1/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)/f/h20H 
C4H InChIKey         InChI                1.02b XPCVYJATJSZGJU-UYBDAZJACZ                                                                                                                           
C4H SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS                                                                                                        
C4H SMILES           CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS                                                                                                        
C4H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS                                                                                                          
C4H SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS                                                                                                          
# 
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 
C4H "SYSTEMATIC NAME" ACDLabs              10.04 N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]-3-sulfanylpropanamide 
C4H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]-3-sulfanyl-propanamide    
# 
