data_LJH
# 
_chem_comp.id                                    LJH 
_chem_comp.name                                  "N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N5 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-29 
_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                        593.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJH 
_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        3BGC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
LJH N1   N1   N 0 1 N N N -13.382 18.901 -17.850 0.020  0.900  -0.766 N1   LJH 1  
LJH C5   C5   C 0 1 N N N -14.252 19.947 -18.459 -1.278 0.524  -0.189 C5   LJH 2  
LJH C6   C6   C 0 1 N N N -14.845 20.959 -17.468 -2.369 1.437  -0.751 C6   LJH 3  
LJH C8   C8   C 0 1 N N N -8.743  18.939 -17.989 3.773  -1.684 -0.985 C8   LJH 4  
LJH C10  C10  C 0 1 Y N N -8.493  18.597 -20.497 1.682  -3.057 -1.051 C10  LJH 5  
LJH C13  C13  C 0 1 Y N N -9.820  20.990 -21.035 2.358  -4.326 1.310  C13  LJH 6  
LJH C17  C17  C 0 1 Y N N -8.150  17.264 -15.042 5.452  2.480  0.108  C17  LJH 7  
LJH C28  C28  C 0 1 Y N N -16.135 20.406 -13.247 -6.669 4.282  0.530  C28  LJH 8  
LJH C2   C2   C 0 1 N N N -12.164 18.673 -18.678 1.094  0.043  -0.248 C2   LJH 9  
LJH C3   C3   C 0 1 N N N -11.085 17.859 -17.909 2.427  0.464  -0.870 C3   LJH 10 
LJH N4   N4   N 0 1 N N N -9.989  18.615 -17.304 3.499  -0.391 -0.354 N4   LJH 11 
LJH C27  C27  C 0 1 Y N N -15.727 21.215 -14.307 -6.079 3.045  0.712  C27  LJH 12 
LJH C31  C31  C 0 1 Y N N -13.487 21.208 -13.432 -3.942 4.098  0.947  C31  LJH 13 
LJH C30  C30  C 0 1 Y N N -13.901 20.454 -12.335 -4.532 5.335  0.763  C30  LJH 14 
LJH C29  C29  C 0 1 Y N N -15.250 20.108 -12.204 -5.895 5.427  0.554  C29  LJH 15 
LJH C25  C25  C 0 1 N N N -13.874 22.458 -15.585 -4.073 1.605  1.122  C25  LJH 16 
LJH N7   N7   N 0 1 N N N -13.959 21.991 -16.963 -3.664 1.062  -0.176 N7   LJH 17 
LJH C18  C18  C 0 1 Y N N -7.720  16.060 -14.459 6.458  3.290  -0.380 C18  LJH 18 
LJH C16  C16  C 0 1 Y N N -9.510  17.576 -14.980 5.688  1.134  0.323  C16  LJH 19 
LJH C14  C14  C 0 1 Y N N -9.587  20.595 -19.715 3.197  -3.366 0.777  C14  LJH 20 
LJH C9   C9   C 0 1 Y N N -8.950  19.384 -19.438 2.859  -2.731 -0.404 C9   LJH 21 
LJH C11  C11  C 0 1 Y N N -8.690  19.004 -21.813 0.843  -4.018 -0.518 C11  LJH 22 
LJH S15  S15  S 0 1 N N N -10.104 19.101 -15.712 4.400  0.104  0.944  S15  LJH 23 
LJH O24  O24  O 0 1 N N N -9.137  20.134 -15.455 3.557  0.942  1.723  O24  LJH 24 
LJH O23  O23  O 0 1 N N N -11.496 19.225 -15.401 5.032  -1.059 1.462  O23  LJH 25 
LJH C21  C21  C 0 1 Y N N -10.461 16.756 -14.365 6.932  0.595  0.051  C21  LJH 26 
LJH C20  C20  C 0 1 Y N N -10.018 15.574 -13.770 7.943  1.400  -0.437 C20  LJH 27 
LJH C19  C19  C 0 1 Y N N -8.673  15.217 -13.863 7.709  2.752  -0.655 C19  LJH 28 
LJH N22  N22  N 0 1 N N N -8.286  13.991 -13.291 8.730  3.568  -1.147 N22  LJH 29 
LJH C12  C12  C 0 1 Y N N -9.317  20.221 -22.085 1.181  -4.652 0.663  C12  LJH 30 
LJH S32  S32  S 0 1 N N N -12.950 22.754 -18.035 -4.663 0.024  -0.992 S32  LJH 31 
LJH O41  O41  O 0 1 N N N -12.145 21.767 -18.719 -5.978 0.278  -0.519 O41  LJH 32 
LJH O40  O40  O 0 1 N N N -12.301 23.786 -17.252 -4.300 0.112  -2.363 O40  LJH 33 
LJH C33  C33  C 0 1 Y N N -14.064 23.505 -19.197 -4.254 -1.610 -0.474 C33  LJH 34 
LJH C38  C38  C 0 1 Y N N -14.873 24.573 -18.790 -4.899 -2.170 0.614  C38  LJH 35 
LJH C37  C37  C 0 1 Y N N -15.750 25.162 -19.701 -4.581 -3.450 1.023  C37  LJH 36 
LJH C36  C36  C 0 1 Y N N -15.824 24.696 -21.015 -3.612 -4.175 0.341  C36  LJH 37 
LJH N39  N39  N 0 1 N N N -16.748 25.298 -21.897 -3.288 -5.470 0.752  N39  LJH 38 
LJH C35  C35  C 0 1 Y N N -15.005 23.643 -21.425 -2.967 -3.609 -0.752 C35  LJH 39 
LJH C34  C34  C 0 1 Y N N -14.121 23.048 -20.514 -3.293 -2.331 -1.159 C34  LJH 40 
LJH C26  C26  C 0 1 Y N N -14.389 21.618 -14.427 -4.716 2.953  0.921  C26  LJH 41 
LJH HN1  HN1  H 0 1 N N N -13.104 19.200 -16.937 -0.011 0.872  -1.774 HN1  LJH 42 
LJH H5   H5   H 0 1 N N N -13.642 20.508 -19.183 -1.503 -0.511 -0.445 H5   LJH 43 
LJH H5A  H5A  H 0 1 N N N -15.105 19.417 -18.908 -1.238 0.630  0.895  H5A  LJH 44 
LJH H6   H6   H 0 1 N N N -15.670 21.470 -17.986 -2.145 2.472  -0.495 H6   LJH 45 
LJH H6A  H6A  H 0 1 N N N -15.128 20.366 -16.586 -2.409 1.331  -1.835 H6A  LJH 46 
LJH H8   H8   H 0 1 N N N -8.253  19.759 -17.443 3.602  -1.608 -2.059 H8   LJH 47 
LJH H8A  H8A  H 0 1 N N N -8.132  18.025 -18.010 4.810  -1.965 -0.802 H8A  LJH 48 
LJH H10  H10  H 0 1 N N N -7.984  17.667 -20.293 1.416  -2.559 -1.972 H10  LJH 49 
LJH H13  H13  H 0 1 N N N -10.387 21.886 -21.241 2.622  -4.822 2.233  H13  LJH 50 
LJH H17  H17  H 0 1 N N N -7.449  17.929 -15.524 4.480  2.898  0.326  H17  LJH 51 
LJH H28  H28  H 0 1 N N N -17.139 20.007 -13.231 -7.734 4.353  0.362  H28  LJH 52 
LJH H2   H2   H 0 1 N N N -12.451 18.113 -19.580 1.151  0.146  0.836  H2   LJH 53 
LJH H2A  H2A  H 0 1 N N N -11.736 19.653 -18.934 0.886  -0.996 -0.504 H2A  LJH 54 
LJH H3   H3   H 0 1 N N N -11.600 17.330 -17.094 2.371  0.361  -1.954 H3   LJH 55 
LJH H3A  H3A  H 0 1 N N N -10.611 17.217 -18.666 2.636  1.503  -0.614 H3A  LJH 56 
LJH H27  H27  H 0 1 N N N -16.449 21.535 -15.044 -6.684 2.150  0.692  H27  LJH 57 
LJH H31  H31  H 0 1 N N N -12.446 21.484 -13.519 -2.877 4.027  1.110  H31  LJH 58 
LJH H30  H30  H 0 1 N N N -13.185 20.139 -11.591 -3.927 6.230  0.784  H30  LJH 59 
LJH H29  H29  H 0 1 N N N -15.604 19.617 -11.310 -6.356 6.393  0.411  H29  LJH 60 
LJH H25  H25  H 0 1 N N N -12.802 22.608 -15.389 -4.788 0.928  1.589  H25  LJH 61 
LJH H25A H25A H 0 0 N N N -14.553 23.324 -15.579 -3.199 1.711  1.764  H25A LJH 62 
LJH H18  H18  H 0 1 N N N -6.675  15.787 -14.469 6.273  4.340  -0.548 H18  LJH 63 
LJH H14  H14  H 0 1 N N N -9.902  21.232 -18.902 4.116  -3.111 1.283  H14  LJH 64 
LJH H11  H11  H 0 1 N N N -8.357  18.376 -22.626 -0.077 -4.273 -1.024 H11  LJH 65 
LJH H21  H21  H 0 1 N N N -11.506 17.029 -14.351 7.113  -0.456 0.220  H21  LJH 66 
LJH H20  H20  H 0 1 N N N -10.713 14.939 -13.240 8.914  0.978  -0.649 H20  LJH 67 
LJH HN22 HN22 H 0 0 N N N -8.194  13.302 -14.010 8.565  4.512  -1.298 HN22 LJH 68 
LJH HN2A HN2A H 0 0 N N N -7.409  14.104 -12.823 9.603  3.191  -1.339 HN2A LJH 69 
LJH H12  H12  H 0 1 N N N -9.412  20.566 -23.104 0.525  -5.402 1.079  H12  LJH 70 
LJH H38  H38  H 0 1 N N N -14.818 24.939 -17.775 -5.652 -1.606 1.144  H38  LJH 71 
LJH H37  H37  H 0 1 N N N -16.376 25.984 -19.388 -5.084 -3.887 1.873  H37  LJH 72 
LJH HN39 HN39 H 0 0 N N N -17.617 25.440 -21.424 -3.740 -5.864 1.514  HN39 LJH 73 
LJH HN3A HN3A H 0 0 N N N -16.389 26.179 -22.206 -2.612 -5.975 0.274  HN3A LJH 74 
LJH H35  H35  H 0 1 N N N -15.052 23.287 -22.443 -2.213 -4.170 -1.284 H35  LJH 75 
LJH H34  H34  H 0 1 N N N -13.484 22.236 -20.832 -2.795 -1.892 -2.010 H34  LJH 76 
# 
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 
LJH N1  C5   SING N N 1  
LJH N1  C2   SING N N 2  
LJH C5  C6   SING N N 3  
LJH C6  N7   SING N N 4  
LJH C8  N4   SING N N 5  
LJH C8  C9   SING N N 6  
LJH C10 C9   DOUB N N 7  
LJH C10 C11  SING N N 8  
LJH C13 C14  DOUB N N 9  
LJH C13 C12  SING N N 10 
LJH C17 C18  DOUB N N 11 
LJH C17 C16  SING N N 12 
LJH C28 C27  DOUB N N 13 
LJH C28 C29  SING Y N 14 
LJH C2  C3   SING Y N 15 
LJH C3  N4   SING N N 16 
LJH N4  S15  SING Y N 17 
LJH C27 C26  SING Y N 18 
LJH C31 C30  SING N N 19 
LJH C31 C26  DOUB Y N 20 
LJH C30 C29  DOUB Y N 21 
LJH C25 N7   SING N N 22 
LJH C25 C26  SING Y N 23 
LJH N7  S32  SING Y N 24 
LJH C18 C19  SING N N 25 
LJH C16 S15  SING N N 26 
LJH C16 C21  DOUB N N 27 
LJH C14 C9   SING N N 28 
LJH C11 C12  DOUB N N 29 
LJH S15 O24  DOUB N N 30 
LJH S15 O23  DOUB N N 31 
LJH C21 C20  SING N N 32 
LJH C20 C19  DOUB Y N 33 
LJH C19 N22  SING N N 34 
LJH S32 O41  DOUB Y N 35 
LJH S32 O40  DOUB Y N 36 
LJH S32 C33  SING N N 37 
LJH C33 C38  DOUB Y N 38 
LJH C33 C34  SING N N 39 
LJH C38 C37  SING N N 40 
LJH C37 C36  DOUB N N 41 
LJH C36 N39  SING N N 42 
LJH C36 C35  SING N N 43 
LJH C35 C34  DOUB N N 44 
LJH N1  HN1  SING N N 45 
LJH C5  H5   SING Y N 46 
LJH C5  H5A  SING N N 47 
LJH C6  H6   SING N N 48 
LJH C6  H6A  SING Y N 49 
LJH C8  H8   SING Y N 50 
LJH C8  H8A  SING N N 51 
LJH C10 H10  SING Y N 52 
LJH C13 H13  SING N N 53 
LJH C17 H17  SING N N 54 
LJH C28 H28  SING N N 55 
LJH C2  H2   SING Y N 56 
LJH C2  H2A  SING N N 57 
LJH C3  H3   SING Y N 58 
LJH C3  H3A  SING N N 59 
LJH C27 H27  SING N N 60 
LJH C31 H31  SING N N 61 
LJH C30 H30  SING N N 62 
LJH C29 H29  SING N N 63 
LJH C25 H25  SING N N 64 
LJH C25 H25A SING N N 65 
LJH C18 H18  SING N N 66 
LJH C14 H14  SING Y N 67 
LJH C11 H11  SING Y N 68 
LJH C21 H21  SING Y N 69 
LJH C20 H20  SING N N 70 
LJH N22 HN22 SING Y N 71 
LJH N22 HN2A SING N N 72 
LJH C12 H12  SING N N 73 
LJH C38 H38  SING Y N 74 
LJH C37 H37  SING N N 75 
LJH N39 HN39 SING N N 76 
LJH N39 HN3A SING Y N 77 
LJH C35 H35  SING N N 78 
LJH C34 H34  SING N N 79 
# 
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 
LJH SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(N)cc1)N(Cc2ccccc2)CCNCCN(Cc3ccccc3)S(=O)(=O)c4ccc(N)cc4                                                                                                       
LJH InChI            InChI                1.02b InChI=1/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2 
LJH InChIKey         InChI                1.02b LGNWJMPLPCSVBL-UHFFFAOYAE                                                                                                                                                   
LJH SMILES_CANONICAL CACTVS               3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4                                                                                                   
LJH SMILES           CACTVS               3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4                                                                                                   
LJH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N                                                                                                     
LJH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)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 
LJH "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)"                                            
LJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-(phenylmethyl)amino]ethylamino]ethyl]-N-(phenylmethyl)benzenesulfonamide 
# 
