data_EG3 # _chem_comp.id EG3 _chem_comp.name "PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 478.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EG3 _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 1CNY _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 EG3 S S S 0 1 N N N -6.057 1.126 17.025 0.936 0.677 -8.432 S EG3 1 EG3 O1 O1 O 0 1 N N N -5.657 1.084 18.438 1.463 -0.618 -8.682 O1 EG3 2 EG3 O2 O2 O 0 1 N N N -7.472 1.042 16.884 0.118 1.419 -9.327 O2 EG3 3 EG3 N1 N1 N 0 1 N N N -5.355 -0.042 16.460 2.245 1.641 -8.115 N1 EG3 4 EG3 C1 C1 C 0 1 Y N N -4.553 4.629 14.694 -1.445 0.320 -4.594 C1 EG3 5 EG3 C2 C2 C 0 1 Y N N -3.706 3.586 15.047 -1.719 1.349 -5.496 C2 EG3 6 EG3 C3 C3 C 0 1 Y N N -4.146 2.502 15.753 -0.990 1.453 -6.663 C3 EG3 7 EG3 C4 C4 C 0 1 Y N N -5.476 2.460 16.107 0.010 0.539 -6.940 C4 EG3 8 EG3 C5 C5 C 0 1 Y N N -6.324 3.461 15.753 0.287 -0.483 -6.050 C5 EG3 9 EG3 C6 C6 C 0 1 Y N N -5.884 4.587 15.047 -0.430 -0.595 -4.877 C6 EG3 10 EG3 C7 C7 C 0 1 N N N -4.070 5.671 13.987 -2.222 0.203 -3.342 C7 EG3 11 EG3 O3 O3 O 0 1 N N N -4.668 6.672 13.493 -3.102 1.005 -3.096 O3 EG3 12 EG3 N2 N2 N 0 1 N N N -2.636 5.838 13.563 -1.955 -0.791 -2.473 N2 EG3 13 EG3 C8 C8 C 0 1 N N N -2.360 6.880 12.504 -2.725 -0.906 -1.232 C8 EG3 14 EG3 C9 C9 C 0 1 N N N -1.952 8.215 13.069 -2.225 -2.111 -0.432 C9 EG3 15 EG3 O4 O4 O 0 1 N N N -1.100 8.173 14.058 -0.842 -1.934 -0.120 O4 EG3 16 EG3 C10 C10 C 0 1 N N N -1.260 9.091 15.329 -0.436 -3.085 0.623 C10 EG3 17 EG3 C11 C11 C 0 1 N N N -1.131 10.550 14.835 1.042 -2.959 0.991 C11 EG3 18 EG3 O5 O5 O 0 1 N N N -0.336 11.335 15.784 1.237 -1.787 1.785 O5 EG3 19 EG3 C12 C12 C 0 1 N N N 0.743 12.099 15.045 2.631 -1.725 2.095 C12 EG3 20 EG3 C13 C13 C 0 1 N N N 1.477 12.951 15.949 2.909 -0.485 2.947 C13 EG3 21 EG3 N3 N3 N 0 1 N N N 2.313 13.821 15.139 2.136 -0.563 4.189 N3 EG3 22 EG3 C14 C14 C 0 1 N N N 3.113 14.745 16.047 2.223 0.425 5.100 C14 EG3 23 EG3 O6 O6 O 0 1 N N N 3.003 14.674 17.276 2.942 1.380 4.892 O6 EG3 24 EG3 C15 C15 C 0 1 N N S 4.137 15.680 15.447 1.427 0.346 6.377 C15 EG3 25 EG3 N4 N4 N 0 1 N N N 3.468 16.981 15.079 2.150 1.043 7.449 N4 EG3 26 EG3 C16 C16 C 0 1 N N N 5.348 15.935 16.349 0.062 1.005 6.170 C16 EG3 27 EG3 C17 C17 C 0 1 Y N N 6.294 16.998 15.753 -0.733 0.925 7.447 C17 EG3 28 EG3 C18 C18 C 0 1 Y N N 7.200 16.580 14.759 -0.643 1.940 8.382 C18 EG3 29 EG3 C19 C19 C 0 1 Y N N 8.072 17.526 14.187 -1.373 1.866 9.553 C19 EG3 30 EG3 C20 C20 C 0 1 Y N N 8.034 18.806 14.599 -2.193 0.779 9.790 C20 EG3 31 EG3 C21 C21 C 0 1 Y N N 7.129 19.225 15.595 -2.283 -0.234 8.855 C21 EG3 32 EG3 C22 C22 C 0 1 Y N N 6.289 18.264 16.187 -1.557 -0.159 7.682 C22 EG3 33 EG3 HN11 1HN1 H 0 0 N N N -5.632 -0.012 15.479 2.883 1.840 -8.819 HN11 EG3 34 EG3 HN12 2HN1 H 0 0 N N N -5.543 -0.925 16.933 2.374 2.007 -7.226 HN12 EG3 35 EG3 H2 H2 H 0 1 N N N -2.642 3.619 14.755 -2.500 2.063 -5.281 H2 EG3 36 EG3 H3 H3 H 0 1 N N N -3.452 1.689 16.027 -1.201 2.249 -7.361 H3 EG3 37 EG3 H5 H5 H 0 1 N N N -7.383 3.358 16.042 1.070 -1.194 -6.272 H5 EG3 38 EG3 H6 H6 H 0 1 N N N -6.563 5.413 14.777 -0.213 -1.393 -4.183 H6 EG3 39 EG3 HN2 HN2 H 0 1 N N N -1.890 5.274 13.971 -1.253 -1.431 -2.670 HN2 EG3 40 EG3 H81 1H8 H 0 1 N N N -1.601 6.511 11.774 -3.780 -1.041 -1.471 H81 EG3 41 EG3 H82 2H8 H 0 1 N N N -3.234 6.990 11.821 -2.599 0.000 -0.641 H82 EG3 42 EG3 H91 1H9 H 0 1 N N N -1.559 8.868 12.255 -2.351 -3.018 -1.024 H91 EG3 43 EG3 H92 2H9 H 0 1 N N N -2.856 8.793 13.369 -2.798 -2.197 0.490 H92 EG3 44 EG3 H101 1H10 H 0 0 N N N -2.199 8.898 15.897 -0.585 -3.980 0.018 H101 EG3 45 EG3 H102 2H10 H 0 0 N N N -0.548 8.837 16.149 -1.032 -3.159 1.533 H102 EG3 46 EG3 H111 1H11 H 0 0 N N N -0.719 10.605 13.800 1.638 -2.886 0.082 H111 EG3 47 EG3 H112 2H11 H 0 0 N N N -2.126 11.014 14.640 1.352 -3.837 1.558 H112 EG3 48 EG3 H121 1H12 H 0 0 N N N 1.419 11.415 14.480 3.206 -1.667 1.171 H121 EG3 49 EG3 H122 2H12 H 0 0 N N N 0.326 12.672 14.183 2.920 -2.619 2.648 H122 EG3 50 EG3 H131 1H13 H 0 0 N N N 0.817 13.510 16.652 2.620 0.408 2.394 H131 EG3 51 EG3 H132 2H13 H 0 0 N N N 2.053 12.380 16.714 3.972 -0.438 3.184 H132 EG3 52 EG3 HN3 HN3 H 0 1 N N N 2.334 13.789 14.119 1.561 -1.326 4.355 HN3 EG3 53 EG3 H15 H15 H 0 1 N N N 4.541 15.177 14.537 1.288 -0.699 6.654 H15 EG3 54 EG3 HN41 1HN4 H 0 0 N N N 4.159 17.612 14.673 2.256 2.002 7.151 HN41 EG3 55 EG3 HN42 2HN4 H 0 0 N N N 2.977 17.400 15.868 1.538 1.055 8.252 HN42 EG3 56 EG3 H161 1H16 H 0 0 N N N 5.033 16.206 17.383 0.202 2.050 5.893 H161 EG3 57 EG3 H162 2H16 H 0 0 N N N 5.892 14.988 16.574 -0.473 0.487 5.375 H162 EG3 58 EG3 H18 H18 H 0 1 N N N 7.226 15.526 14.433 -0.003 2.789 8.197 H18 EG3 59 EG3 H19 H19 H 0 1 N N N 8.798 17.259 13.401 -1.303 2.659 10.284 H19 EG3 60 EG3 H20 H20 H 0 1 N N N 8.740 19.507 14.123 -2.763 0.721 10.706 H20 EG3 61 EG3 H21 H21 H 0 1 N N N 7.079 20.282 15.904 -2.923 -1.084 9.040 H21 EG3 62 EG3 H22 H22 H 0 1 N N N 5.605 18.510 17.016 -1.627 -0.951 6.951 H22 EG3 63 # 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 EG3 S O1 DOUB N N 1 EG3 S O2 DOUB N N 2 EG3 S N1 SING N N 3 EG3 S C4 SING N N 4 EG3 N1 HN11 SING N N 5 EG3 N1 HN12 SING N N 6 EG3 C1 C2 DOUB Y N 7 EG3 C1 C6 SING Y N 8 EG3 C1 C7 SING N N 9 EG3 C2 C3 SING Y N 10 EG3 C2 H2 SING N N 11 EG3 C3 C4 DOUB Y N 12 EG3 C3 H3 SING N N 13 EG3 C4 C5 SING Y N 14 EG3 C5 C6 DOUB Y N 15 EG3 C5 H5 SING N N 16 EG3 C6 H6 SING N N 17 EG3 C7 O3 DOUB N N 18 EG3 C7 N2 SING N N 19 EG3 N2 C8 SING N N 20 EG3 N2 HN2 SING N N 21 EG3 C8 C9 SING N N 22 EG3 C8 H81 SING N N 23 EG3 C8 H82 SING N N 24 EG3 C9 O4 SING N N 25 EG3 C9 H91 SING N N 26 EG3 C9 H92 SING N N 27 EG3 O4 C10 SING N N 28 EG3 C10 C11 SING N N 29 EG3 C10 H101 SING N N 30 EG3 C10 H102 SING N N 31 EG3 C11 O5 SING N N 32 EG3 C11 H111 SING N N 33 EG3 C11 H112 SING N N 34 EG3 O5 C12 SING N N 35 EG3 C12 C13 SING N N 36 EG3 C12 H121 SING N N 37 EG3 C12 H122 SING N N 38 EG3 C13 N3 SING N N 39 EG3 C13 H131 SING N N 40 EG3 C13 H132 SING N N 41 EG3 N3 C14 SING N N 42 EG3 N3 HN3 SING N N 43 EG3 C14 O6 DOUB N N 44 EG3 C14 C15 SING N N 45 EG3 C15 N4 SING N N 46 EG3 C15 C16 SING N N 47 EG3 C15 H15 SING N N 48 EG3 N4 HN41 SING N N 49 EG3 N4 HN42 SING N N 50 EG3 C16 C17 SING N N 51 EG3 C16 H161 SING N N 52 EG3 C16 H162 SING N N 53 EG3 C17 C18 DOUB Y N 54 EG3 C17 C22 SING Y N 55 EG3 C18 C19 SING Y N 56 EG3 C18 H18 SING N N 57 EG3 C19 C20 DOUB Y N 58 EG3 C19 H19 SING N N 59 EG3 C20 C21 SING Y N 60 EG3 C20 H20 SING N N 61 EG3 C21 C22 DOUB Y N 62 EG3 C21 H21 SING N N 63 EG3 C22 H22 SING N N 64 # 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 EG3 SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)C(N)Cc2ccccc2" EG3 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O" EG3 SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O" EG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N" EG3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)N" EG3 InChI InChI 1.03 "InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1" EG3 InChIKey InChI 1.03 QNZDHHNWUXIYOH-FQEVSTJZSA-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 EG3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[2-(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethoxy)ethoxy]ethyl}-L-phenylalaninamide" EG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[2-[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EG3 "Create component" 1999-07-08 RCSB EG3 "Modify descriptor" 2011-06-04 RCSB #