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 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 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 Y N 7 LJH C10 C11 SING Y N 8 LJH C13 C14 DOUB Y N 9 LJH C13 C12 SING Y N 10 LJH C17 C18 DOUB Y N 11 LJH C17 C16 SING Y N 12 LJH C28 C27 DOUB Y N 13 LJH C28 C29 SING Y N 14 LJH C2 C3 SING N N 15 LJH C3 N4 SING N N 16 LJH N4 S15 SING N N 17 LJH C27 C26 SING Y N 18 LJH C31 C30 SING Y 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 N N 23 LJH N7 S32 SING N N 24 LJH C18 C19 SING Y N 25 LJH C16 S15 SING N N 26 LJH C16 C21 DOUB Y N 27 LJH C14 C9 SING Y N 28 LJH C11 C12 DOUB Y N 29 LJH S15 O24 DOUB N N 30 LJH S15 O23 DOUB N N 31 LJH C21 C20 SING Y N 32 LJH C20 C19 DOUB Y N 33 LJH C19 N22 SING N N 34 LJH S32 O41 DOUB N N 35 LJH S32 O40 DOUB N N 36 LJH S32 C33 SING N N 37 LJH C33 C38 DOUB Y N 38 LJH C33 C34 SING Y N 39 LJH C38 C37 SING Y N 40 LJH C37 C36 DOUB Y N 41 LJH C36 N39 SING N N 42 LJH C36 C35 SING Y N 43 LJH C35 C34 DOUB Y N 44 LJH N1 HN1 SING N N 45 LJH C5 H5 SING N N 46 LJH C5 H5A SING N N 47 LJH C6 H6 SING N N 48 LJH C6 H6A SING N N 49 LJH C8 H8 SING N N 50 LJH C8 H8A SING N N 51 LJH C10 H10 SING N 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 N N 56 LJH C2 H2A SING N N 57 LJH C3 H3 SING N 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 N N 67 LJH C11 H11 SING N N 68 LJH C21 H21 SING N N 69 LJH C20 H20 SING N N 70 LJH N22 HN22 SING N N 71 LJH N22 HN2A SING N N 72 LJH C12 H12 SING N N 73 LJH C38 H38 SING N N 74 LJH C37 H37 SING N N 75 LJH N39 HN39 SING N N 76 LJH N39 HN3A SING N 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 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" LJH InChI InChI 1.03 "InChI=1S/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 1.03 LGNWJMPLPCSVBL-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJH "Create component" 2007-11-29 PDBJ LJH "Modify aromatic_flag" 2011-06-04 RCSB LJH "Modify descriptor" 2011-06-04 RCSB #