data_4MD
# 
_chem_comp.id                                    4MD 
_chem_comp.name                                  N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Cl N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-03 
_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                        374.863 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4MD 
_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        3DA2 
_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 
4MD C1S  C1S  C  0 1 Y N N 5.409 19.847 24.923 -4.081 0.582  -1.479 C1S  4MD 1  
4MD C1V  C1V  C  0 1 Y N N 6.011 20.414 26.039 -5.425 0.534  -1.158 C1V  4MD 2  
4MD C1Q  C1Q  C  0 1 Y N N 5.715 21.725 26.400 -5.878 -0.369 -0.213 C1Q  4MD 3  
4MD CL1R CL1R CL 0 0 N N N 6.464 22.422 27.786 -7.566 -0.430 0.190  CL1R 4MD 4  
4MD C1U  C1U  C  0 1 Y N N 4.826 22.482 25.650 -4.987 -1.224 0.409  C1U  4MD 5  
4MD C1T  C1T  C  0 1 Y N N 4.226 21.918 24.526 -3.644 -1.176 0.088  C1T  4MD 6  
4MD C1P  C1P  C  0 1 Y N N 4.525 20.608 24.161 -3.191 -0.273 -0.856 C1P  4MD 7  
4MD C1J  C1J  C  0 1 N N N 3.844 19.983 22.955 -1.726 -0.221 -1.207 C1J  4MD 8  
4MD N1C  N1C  N  0 1 N N N 2.913 19.007 23.553 -1.071 0.823  -0.415 N1C  4MD 9  
4MD C1W  C1W  C  0 1 N N N 3.631 17.729 23.737 -1.115 2.217  -0.862 C1W  4MD 10 
4MD S1A  S1A  S  0 1 N N N 1.550 18.804 22.665 -0.282 0.427  0.986  S1A  4MD 11 
4MD O1F  O1F  O  0 1 N N N 1.384 19.975 21.739 -0.354 1.572  1.825  O1F  4MD 12 
4MD O1G  O1G  O  0 1 N N N 0.343 18.677 23.537 -0.767 -0.851 1.373  O1G  4MD 13 
4MD C1D  C1D  C  0 1 Y N N 1.839 17.371 21.760 1.420  0.212  0.583  C1D  4MD 14 
4MD C1M  C1M  C  0 1 Y N N 1.785 17.462 20.390 2.264  1.306  0.545  C1M  4MD 15 
4MD C1N  C1N  C  0 1 Y N N 2.035 16.343 19.625 3.600  1.137  0.229  C1N  4MD 16 
4MD C1L  C1L  C  0 1 Y N N 2.170 16.176 22.388 1.911  -1.051 0.311  C1L  4MD 17 
4MD C1O  C1O  C  0 1 Y N N 2.433 15.047 21.619 3.247  -1.219 -0.005 C1O  4MD 18 
4MD C1E  C1E  C  0 1 Y N N 2.388 15.143 20.232 4.090  -0.125 -0.049 C1E  4MD 19 
4MD S1B  S1B  S  0 1 N N N 2.677 13.790 19.184 5.792  -0.340 -0.452 S1B  4MD 20 
4MD O1H  O1H  O  0 1 N N N 2.441 12.512 19.919 5.878  -1.548 -1.195 O1H  4MD 21 
4MD O1I  O1I  O  0 1 N N N 4.061 13.642 18.629 6.248  0.911  -0.947 O1I  4MD 22 
4MD N1K  N1K  N  0 1 N N N 1.613 14.070 17.978 6.602  -0.605 0.967  N1K  4MD 23 
4MD H1S  H1S  H  0 1 N N N 5.624 18.825 24.648 -3.727 1.284  -2.219 H1S  4MD 24 
4MD H1V  H1V  H  0 1 N N N 6.709 19.837 26.627 -6.120 1.203  -1.644 H1V  4MD 25 
4MD H1U  H1U  H  0 1 N N N 4.601 23.499 25.935 -5.341 -1.930 1.147  H1U  4MD 26 
4MD H1T  H1T  H  0 1 N N N 3.529 22.497 23.938 -2.948 -1.844 0.574  H1T  4MD 27 
4MD H1J  H1J  H  0 1 N N N 3.310 20.737 22.358 -1.266 -1.185 -0.989 H1J  4MD 28 
4MD H1JA H1JA H  0 0 N N N 4.556 19.520 22.256 -1.614 0.004  -2.267 H1JA 4MD 29 
4MD H1W  H1W  H  0 1 N N N 3.809 17.264 22.756 -1.994 2.706  -0.443 H1W  4MD 30 
4MD H1WA H1WA H  0 0 N N N 4.594 17.918 24.234 -0.216 2.735  -0.526 H1WA 4MD 31 
4MD H1WB H1WB H  0 0 N N N 3.024 17.054 24.358 -1.165 2.248  -1.951 H1WB 4MD 32 
4MD H1M  H1M  H  0 1 N N N 1.548 18.403 19.916 1.881  2.292  0.762  H1M  4MD 33 
4MD H1N  H1N  H  0 1 N N N 1.956 16.399 18.549 4.259  1.992  0.199  H1N  4MD 34 
4MD H1L  H1L  H  0 1 N N N 2.223 16.124 23.465 1.252  -1.906 0.345  H1L  4MD 35 
4MD H1O  H1O  H  0 1 N N N 2.670 14.106 22.094 3.631  -2.206 -0.218 H1O  4MD 36 
4MD HN1K HN1K H  0 0 N N N 0.689 14.127 18.355 7.403  -1.153 0.974  HN1K 4MD 37 
4MD HN1A HN1A H  0 0 N N N 1.842 14.932 17.525 6.277  -0.213 1.793  HN1A 4MD 38 
# 
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 
4MD C1S C1V  DOUB Y N 1  
4MD C1S C1P  SING Y N 2  
4MD C1V C1Q  SING N N 3  
4MD C1Q CL1R SING Y N 4  
4MD C1Q C1U  DOUB N N 5  
4MD C1U C1T  SING N N 6  
4MD C1T C1P  DOUB Y N 7  
4MD C1P C1J  SING Y N 8  
4MD C1J N1C  SING N N 9  
4MD N1C C1W  SING Y N 10 
4MD N1C S1A  SING N N 11 
4MD S1A O1F  DOUB N N 12 
4MD S1A O1G  DOUB N N 13 
4MD S1A C1D  SING N N 14 
4MD C1D C1M  DOUB N N 15 
4MD C1D C1L  SING N N 16 
4MD C1M C1N  SING N N 17 
4MD C1N C1E  DOUB N N 18 
4MD C1L C1O  DOUB N N 19 
4MD C1O C1E  SING N N 20 
4MD C1E S1B  SING N N 21 
4MD S1B O1H  DOUB N N 22 
4MD S1B O1I  DOUB N N 23 
4MD S1B N1K  SING Y N 24 
4MD C1S H1S  SING Y N 25 
4MD C1V H1V  SING Y N 26 
4MD C1U H1U  SING N N 27 
4MD C1T H1T  SING Y N 28 
4MD C1J H1J  SING N N 29 
4MD C1J H1JA SING Y N 30 
4MD C1W H1W  SING N N 31 
4MD C1W H1WA SING Y N 32 
4MD C1W H1WB SING N N 33 
4MD C1M H1M  SING N N 34 
4MD C1N H1N  SING N N 35 
4MD C1L H1L  SING N N 36 
4MD C1O H1O  SING N N 37 
4MD N1K HN1K SING N N 38 
4MD N1K HN1A SING N N 39 
# 
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 
4MD SMILES           ACDLabs              10.04 Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N                                                                                 
4MD InChI            InChI                1.02b InChI=1/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)/f/h16H2 
4MD InChIKey         InChI                1.02b IPPUTOHDQOYDIL-ZHLVXTBQCN                                                                                                      
4MD SMILES_CANONICAL CACTVS               3.341 CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=O)=O                                                                             
4MD SMILES           CACTVS               3.341 CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=O)=O                                                                             
4MD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@](Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N                                                                             
4MD SMILES           "OpenEye OEToolkits" 1.5.0 CN(Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)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 
4MD "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide          
4MD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-chlorophenyl)methyl]-N-methyl-benzene-1,4-disulfonamide 
# 
