data_EU5 # _chem_comp.id EU5 _chem_comp.name "(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 Cl N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-16 _chem_comp.pdbx_modified_date 2019-04-19 _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 578.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EU5 _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 6GBW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EU5 O2 O1 O 0 1 N N N 15.983 -12.817 22.649 -0.228 0.903 -0.564 O2 EU5 1 EU5 O3 O2 O 0 1 N N N 15.516 -12.245 19.713 1.828 -0.938 -0.663 O3 EU5 2 EU5 C7 C1 C 0 1 Y N N 19.450 -13.330 25.142 -5.090 3.683 1.450 C7 EU5 3 EU5 C16 C2 C 0 1 N N S 17.520 -11.469 20.812 1.434 -0.060 1.493 C16 EU5 4 EU5 C19 C3 C 0 1 Y N N 13.169 -9.955 21.575 5.921 -0.176 -0.447 C19 EU5 5 EU5 CL CL1 CL 0 0 N N N 12.182 -7.418 24.503 8.443 2.802 -1.296 CL EU5 6 EU5 C21 C4 C 0 1 Y N N 12.229 -8.823 23.470 7.767 1.334 -0.662 C21 EU5 7 EU5 C20 C5 C 0 1 Y N N 13.096 -8.836 22.403 6.458 0.993 -0.952 C20 EU5 8 EU5 C22 C6 C 0 1 Y N N 11.412 -9.892 23.744 8.538 0.505 0.134 C22 EU5 9 EU5 C23 C7 C 0 1 Y N N 11.493 -11.017 22.943 7.999 -0.663 0.639 C23 EU5 10 EU5 C24 C8 C 0 1 Y N N 12.370 -11.075 21.864 6.691 -1.003 0.349 C24 EU5 11 EU5 C25 C9 C 0 1 N N N 12.461 -12.380 21.045 6.104 -2.277 0.900 C25 EU5 12 EU5 N6 N1 N 0 1 N N N 13.052 -13.489 21.844 6.125 -3.316 -0.139 N6 EU5 13 EU5 C18 C10 C 0 1 N N N 14.066 -9.946 20.360 4.493 -0.544 -0.757 C18 EU5 14 EU5 N5 N2 N 0 1 N N N 15.460 -10.213 20.687 3.638 -0.188 0.378 N5 EU5 15 EU5 C17 C11 C 0 1 N N N 16.070 -11.349 20.351 2.313 -0.427 0.325 C17 EU5 16 EU5 C15 C12 C 0 1 N N N 18.494 -11.361 19.632 1.857 -0.859 2.743 C15 EU5 17 EU5 C14 C13 C 0 1 N N N 19.681 -12.234 20.078 0.500 -1.192 3.419 C14 EU5 18 EU5 C13 C14 C 0 1 N N N 19.027 -13.400 20.787 -0.414 -1.412 2.188 C13 EU5 19 EU5 N4 N3 N 0 1 N N N 17.793 -12.811 21.340 0.038 -0.417 1.199 N4 EU5 20 EU5 C12 C15 C 0 1 N N N 16.886 -13.437 22.100 -0.705 0.085 0.193 C12 EU5 21 EU5 C4 C16 C 0 1 N N S 17.064 -14.952 22.295 -2.129 -0.372 0.008 C4 EU5 22 EU5 C3 C17 C 0 1 N N N 16.127 -15.704 21.328 -2.153 -1.883 -0.232 C3 EU5 23 EU5 C2 C18 C 0 1 N N N 16.642 -16.995 20.690 -3.604 -2.364 -0.310 C2 EU5 24 EU5 C1 C19 C 0 1 N N N 15.638 -17.570 19.694 -3.629 -3.889 -0.435 C1 EU5 25 EU5 N2 N4 N 0 1 N N N 15.480 -16.747 18.499 -5.018 -4.349 -0.510 N2 EU5 26 EU5 C C20 C 0 1 N N N 16.087 -17.238 17.280 -5.292 -5.692 -0.626 C EU5 27 EU5 N1 N5 N 0 1 N N N 16.900 -18.376 17.438 -6.595 -6.124 -0.697 N1 EU5 28 EU5 N N6 N 0 1 N N N 15.857 -16.623 16.147 -4.316 -6.554 -0.669 N EU5 29 EU5 N3 N7 N 0 1 N N N 16.666 -15.216 23.668 -2.717 0.315 -1.145 N3 EU5 30 EU5 S S1 S 0 1 N N N 17.364 -16.372 24.564 -3.967 1.379 -0.926 S EU5 31 EU5 O O3 O 0 1 N N N 16.317 -17.013 25.304 -4.280 1.827 -2.238 O EU5 32 EU5 O1 O4 O 0 1 N N N 18.186 -17.157 23.688 -4.914 0.654 -0.154 O1 EU5 33 EU5 C5 C21 C 0 1 N N N 18.383 -15.521 25.759 -3.247 2.727 0.051 C5 EU5 34 EU5 C6 C22 C 0 1 Y N N 19.485 -14.720 25.127 -4.300 3.771 0.319 C6 EU5 35 EU5 C11 C23 C 0 1 Y N N 20.563 -15.348 24.516 -4.477 4.818 -0.567 C11 EU5 36 EU5 C10 C24 C 0 1 Y N N 21.580 -14.605 23.938 -5.442 5.776 -0.322 C10 EU5 37 EU5 C9 C25 C 0 1 Y N N 21.532 -13.227 23.963 -6.232 5.688 0.809 C9 EU5 38 EU5 C8 C26 C 0 1 Y N N 20.466 -12.590 24.563 -6.060 4.638 1.692 C8 EU5 39 EU5 H1 H1 H 0 1 N N N 18.620 -12.822 25.611 -4.952 2.865 2.142 H1 EU5 40 EU5 H2 H2 H 0 1 N N N 17.746 -10.696 21.561 1.510 1.008 1.692 H2 EU5 41 EU5 H3 H3 H 0 1 N N N 13.721 -7.978 22.206 5.857 1.640 -1.574 H3 EU5 42 EU5 H4 H4 H 0 1 N N N 10.718 -9.855 24.571 9.560 0.771 0.360 H4 EU5 43 EU5 H5 H5 H 0 1 N N N 10.863 -11.867 23.159 8.600 -1.310 1.260 H5 EU5 44 EU5 H6 H6 H 0 1 N N N 13.090 -12.203 20.160 6.692 -2.608 1.756 H6 EU5 45 EU5 H7 H7 H 0 1 N N N 11.450 -12.671 20.724 5.075 -2.098 1.213 H7 EU5 46 EU5 H8 H8 H 0 1 N N N 13.096 -14.317 21.285 5.737 -4.181 0.206 H8 EU5 47 EU5 H9 H9 H 0 1 N N N 13.974 -13.235 22.136 5.641 -3.008 -0.969 H9 EU5 48 EU5 H11 H11 H 0 1 N N N 14.000 -8.958 19.882 4.163 -0.004 -1.645 H11 EU5 49 EU5 H12 H12 H 0 1 N N N 13.715 -10.717 19.658 4.426 -1.617 -0.940 H12 EU5 50 EU5 H13 H13 H 0 1 N N N 15.979 -9.517 21.183 4.026 0.220 1.168 H13 EU5 51 EU5 H14 H14 H 0 1 N N N 18.808 -10.319 19.473 2.381 -1.772 2.459 H14 EU5 52 EU5 H15 H15 H 0 1 N N N 18.041 -11.752 18.709 2.475 -0.248 3.401 H15 EU5 53 EU5 H16 H16 H 0 1 N N N 20.261 -12.579 19.210 0.574 -2.100 4.018 H16 EU5 54 EU5 H17 H17 H 0 1 N N N 20.340 -11.679 20.762 0.149 -0.355 4.022 H17 EU5 55 EU5 H18 H18 H 0 1 N N N 18.795 -14.211 20.081 -0.286 -2.421 1.796 H18 EU5 56 EU5 H19 H19 H 0 1 N N N 19.673 -13.786 21.589 -1.456 -1.237 2.453 H19 EU5 57 EU5 H20 H20 H 0 1 N N N 18.110 -15.241 22.114 -2.705 -0.137 0.903 H20 EU5 58 EU5 H21 H21 H 0 1 N N N 15.877 -15.012 20.510 -1.644 -2.110 -1.168 H21 EU5 59 EU5 H22 H22 H 0 1 N N N 15.214 -15.957 21.887 -1.647 -2.389 0.590 H22 EU5 60 EU5 H23 H23 H 0 1 N N N 16.824 -17.737 21.482 -4.135 -2.064 0.592 H23 EU5 61 EU5 H24 H24 H 0 1 N N N 17.584 -16.782 20.164 -4.087 -1.920 -1.181 H24 EU5 62 EU5 H25 H25 H 0 1 N N N 14.661 -17.655 20.192 -3.098 -4.189 -1.338 H25 EU5 63 EU5 H26 H26 H 0 1 N N N 15.982 -18.569 19.388 -3.146 -4.332 0.436 H26 EU5 64 EU5 H27 H27 H 0 1 N N N 14.976 -15.884 18.521 -5.744 -3.707 -0.478 H27 EU5 65 EU5 H28 H28 H 0 1 N N N 17.021 -18.782 18.344 -7.321 -5.482 -0.665 H28 EU5 66 EU5 H29 H29 H 0 1 N N N 17.357 -18.778 16.645 -6.788 -7.071 -0.779 H29 EU5 67 EU5 H30 H30 H 0 1 N N N 15.251 -15.836 16.264 -3.396 -6.249 -0.619 H30 EU5 68 EU5 H32 H32 H 0 1 N N N 16.798 -14.359 24.166 -2.374 0.146 -2.036 H32 EU5 69 EU5 H33 H33 H 0 1 N N N 17.745 -14.840 26.342 -2.878 2.333 0.998 H33 EU5 70 EU5 H34 H34 H 0 1 N N N 18.833 -16.267 26.430 -2.422 3.176 -0.501 H34 EU5 71 EU5 H35 H35 H 0 1 N N N 20.609 -16.427 24.491 -3.860 4.887 -1.451 H35 EU5 72 EU5 H36 H36 H 0 1 N N N 22.412 -15.106 23.467 -5.577 6.596 -1.012 H36 EU5 73 EU5 H37 H37 H 0 1 N N N 22.326 -12.649 23.514 -6.986 6.436 1.001 H37 EU5 74 EU5 H38 H38 H 0 1 N N N 20.424 -11.511 24.581 -6.677 4.569 2.576 H38 EU5 75 # # 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 EU5 N C DOUB N N 1 EU5 C N1 SING N N 2 EU5 C N2 SING N N 3 EU5 N2 C1 SING N N 4 EU5 C15 C14 SING N N 5 EU5 C15 C16 SING N N 6 EU5 C1 C2 SING N N 7 EU5 O3 C17 DOUB N N 8 EU5 C14 C13 SING N N 9 EU5 C17 N5 SING N N 10 EU5 C17 C16 SING N N 11 EU5 C18 N5 SING N N 12 EU5 C18 C19 SING N N 13 EU5 C2 C3 SING N N 14 EU5 C13 N4 SING N N 15 EU5 C16 N4 SING N N 16 EU5 C25 N6 SING N N 17 EU5 C25 C24 SING N N 18 EU5 C3 C4 SING N N 19 EU5 N4 C12 SING N N 20 EU5 C19 C24 DOUB Y N 21 EU5 C19 C20 SING Y N 22 EU5 C24 C23 SING Y N 23 EU5 C12 C4 SING N N 24 EU5 C12 O2 DOUB N N 25 EU5 C4 N3 SING N N 26 EU5 C20 C21 DOUB Y N 27 EU5 C23 C22 DOUB Y N 28 EU5 C21 C22 SING Y N 29 EU5 C21 CL SING N N 30 EU5 N3 S SING N N 31 EU5 O1 S DOUB N N 32 EU5 C10 C9 DOUB Y N 33 EU5 C10 C11 SING Y N 34 EU5 C9 C8 SING Y N 35 EU5 C11 C6 DOUB Y N 36 EU5 C8 C7 DOUB Y N 37 EU5 S O DOUB N N 38 EU5 S C5 SING N N 39 EU5 C6 C7 SING Y N 40 EU5 C6 C5 SING N N 41 EU5 C7 H1 SING N N 42 EU5 C16 H2 SING N N 43 EU5 C20 H3 SING N N 44 EU5 C22 H4 SING N N 45 EU5 C23 H5 SING N N 46 EU5 C25 H6 SING N N 47 EU5 C25 H7 SING N N 48 EU5 N6 H8 SING N N 49 EU5 N6 H9 SING N N 50 EU5 C18 H11 SING N N 51 EU5 C18 H12 SING N N 52 EU5 N5 H13 SING N N 53 EU5 C15 H14 SING N N 54 EU5 C15 H15 SING N N 55 EU5 C14 H16 SING N N 56 EU5 C14 H17 SING N N 57 EU5 C13 H18 SING N N 58 EU5 C13 H19 SING N N 59 EU5 C4 H20 SING N N 60 EU5 C3 H21 SING N N 61 EU5 C3 H22 SING N N 62 EU5 C2 H23 SING N N 63 EU5 C2 H24 SING N N 64 EU5 C1 H25 SING N N 65 EU5 C1 H26 SING N N 66 EU5 N2 H27 SING N N 67 EU5 N1 H28 SING N N 68 EU5 N1 H29 SING N N 69 EU5 N H30 SING N N 70 EU5 N3 H32 SING N N 71 EU5 C5 H33 SING N N 72 EU5 C5 H34 SING N N 73 EU5 C11 H35 SING N N 74 EU5 C10 H36 SING N N 75 EU5 C9 H37 SING N N 76 EU5 C8 H38 SING N N 77 # # 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 EU5 InChI InChI 1.03 "InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1" EU5 InChIKey InChI 1.03 MWLLGEVAEDIFRC-GOTSBHOMSA-N EU5 SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3" EU5 SMILES CACTVS 3.385 "NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3" EU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3" EU5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl" # _pdbx_chem_comp_identifier.comp_id EU5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EU5 "Create component" 2018-04-16 EBI EU5 "Initial release" 2019-04-24 RCSB ##