data_BJA # _chem_comp.id BJA _chem_comp.name "(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 N8 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-26 _chem_comp.pdbx_modified_date 2012-10-19 _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 556.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJA _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 3U98 _chem_comp.pdbx_subcomponent_list "PMS DAR PRO 00S" _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 BJA C7 C7 C 0 1 N N N 14.581 -15.820 21.260 -4.025 -1.820 0.276 C PMS 1 BJA S8 S8 S 0 1 N N N 15.325 -17.079 22.095 -2.821 -1.773 -1.080 S PMS 2 BJA C4 C4 C 0 1 Y N N 13.601 -16.293 20.198 -4.404 -3.250 0.562 C1 PMS 3 BJA C5 C5 C 0 1 Y N N 12.236 -16.308 20.469 -5.472 -3.828 -0.097 C2 PMS 4 BJA C6 C6 C 0 1 Y N N 11.331 -16.741 19.502 -5.820 -5.139 0.167 C3 PMS 5 BJA C1 C1 C 0 1 Y N N 11.791 -17.149 18.256 -5.099 -5.874 1.090 C4 PMS 6 BJA C2 C2 C 0 1 Y N N 13.152 -17.127 17.978 -4.030 -5.296 1.749 C5 PMS 7 BJA C3 C3 C 0 1 Y N N 14.056 -16.696 18.948 -3.682 -3.984 1.485 C6 PMS 8 BJA O28 O28 O 0 1 N N N 14.274 -17.836 22.705 -1.550 -2.224 -0.634 O2S PMS 9 BJA O29 O29 O 0 1 N N N 16.186 -17.858 21.243 -3.399 -2.276 -2.277 O1S PMS 10 BJA N9 N9 N 0 1 N N N 16.174 -16.439 23.321 -2.600 -0.160 -1.381 N DAR 11 BJA C10 C10 C 0 1 N N R 17.486 -15.836 23.159 -2.026 0.706 -0.347 CA DAR 12 BJA C30 C30 C 0 1 N N N 18.137 -15.609 24.525 -2.691 2.083 -0.409 CB DAR 13 BJA C31 C31 C 0 1 N N N 17.976 -16.762 25.513 -4.177 1.947 -0.069 CG DAR 14 BJA C32 C32 C 0 1 N N N 18.766 -16.439 26.788 -4.864 3.304 -0.236 CD DAR 15 BJA N33 N33 N 0 1 N N N 18.507 -17.522 27.725 -6.286 3.175 0.089 NE DAR 16 BJA C34 C34 C 0 1 N N N 19.244 -18.620 27.886 -7.112 4.271 0.010 CZ DAR 17 BJA N36 N36 N 0 1 N N N 18.896 -19.528 28.792 -8.447 4.150 0.315 NH1 DAR 18 BJA N35 N35 N 0 1 N N N 20.262 -18.804 27.163 -6.629 5.426 -0.354 NH2 DAR 19 BJA C11 C11 C 0 1 N N N 17.377 -14.495 22.483 -0.545 0.853 -0.580 C DAR 20 BJA O27 O27 O 0 1 N N N 16.405 -13.777 22.723 -0.020 0.289 -1.517 O DAR 21 BJA N12 N12 N 0 1 N N N 18.341 -14.108 21.646 0.197 1.609 0.252 N PRO 22 BJA C13 C13 C 0 1 N N S 18.246 -12.813 20.967 1.645 1.837 0.142 CA PRO 23 BJA C17 C17 C 0 1 N N N 16.956 -12.738 20.209 2.378 0.523 0.223 C PRO 24 BJA O26 O26 O 0 1 N N N 16.552 -13.688 19.563 1.758 -0.510 0.359 O PRO 25 BJA C14 C14 C 0 1 N N N 19.406 -12.781 19.982 2.057 2.742 1.323 CB PRO 26 BJA C15 C15 C 0 1 N N N 20.378 -13.836 20.485 0.919 2.510 2.352 CG PRO 27 BJA C16 C16 C 0 1 N N N 19.554 -14.846 21.269 -0.311 2.351 1.421 CD PRO 28 BJA N18 N18 N 0 1 N N N 16.259 -11.604 20.307 3.723 0.496 0.144 N23 00S 29 BJA C19 C19 C 0 1 N N N 14.976 -11.360 19.653 4.436 -0.781 0.222 C16 00S 30 BJA C20 C20 C 0 1 Y N N 13.907 -11.346 20.718 5.919 -0.537 0.108 C17 00S 31 BJA C25 C25 C 0 1 Y N N 13.649 -10.199 21.455 6.525 -0.544 -1.135 C22 00S 32 BJA C24 C24 C 0 1 Y N N 12.672 -10.210 22.442 7.881 -0.316 -1.246 C21 00S 33 BJA C23 C23 C 0 1 Y N N 11.948 -11.358 22.713 8.643 -0.087 -0.101 C24 00S 34 BJA C37 C37 C 0 1 N N N 10.900 -11.348 23.783 10.100 0.154 -0.212 C27 00S 35 BJA N38 N38 N 0 1 N N N 10.652 -10.285 24.407 10.809 0.367 0.859 N35 00S 36 BJA N39 N39 N 0 1 N N N 10.237 -12.465 24.097 10.705 0.152 -1.450 N34 00S 37 BJA C22 C22 C 0 1 Y N N 12.209 -12.510 21.985 8.027 -0.087 1.151 C19 00S 38 BJA C21 C21 C 0 1 Y N N 13.188 -12.495 21.000 6.669 -0.312 1.248 C18 00S 39 BJA H7 H7 H 0 1 N N N 15.364 -15.228 20.764 -4.915 -1.259 -0.009 H2A PMS 40 BJA H7A H7A H 0 1 N N N 14.029 -15.206 21.987 -3.585 -1.375 1.168 H1 PMS 41 BJA H5 H5 H 0 1 N N N 11.876 -15.982 21.434 -6.036 -3.254 -0.818 H2 PMS 42 BJA H6 H6 H 0 1 N N N 10.274 -16.759 19.721 -6.656 -5.591 -0.348 H3 PMS 43 BJA H1 H1 H 0 1 N N N 11.091 -17.483 17.504 -5.368 -6.900 1.292 H4 PMS 44 BJA H2 H2 H 0 1 N N N 13.510 -17.444 17.010 -3.466 -5.870 2.470 H5 PMS 45 BJA H3 H3 H 0 1 N N N 15.113 -16.675 18.727 -2.848 -3.533 2.001 H6 PMS 46 BJA HN9 HN9 H 0 1 N N N 15.596 -15.708 23.684 -2.850 0.212 -2.241 H DAR 47 BJA H10 H10 H 0 1 N N N 18.091 -16.522 22.548 -2.198 0.263 0.634 HA DAR 48 BJA H30 H30 H 0 1 N N N 19.214 -15.457 24.361 -2.213 2.749 0.310 HB2 DAR 49 BJA H30A H30A H 0 0 N N N 17.673 -14.718 24.973 -2.584 2.494 -1.413 HB3 DAR 50 BJA H31 H31 H 0 1 N N N 16.912 -16.892 25.760 -4.638 1.222 -0.739 HG2 DAR 51 BJA H31A H31A H 0 0 N N N 18.361 -17.690 25.065 -4.285 1.610 0.962 HG3 DAR 52 BJA H32 H32 H 0 1 N N N 19.841 -16.372 26.567 -4.403 4.030 0.433 HD2 DAR 53 BJA H32A H32A H 0 0 N N N 18.436 -15.479 27.211 -4.756 3.642 -1.267 HD3 DAR 54 BJA HN33 HN33 H 0 0 N N N 17.697 -17.433 28.304 -6.646 2.316 0.359 HE DAR 55 BJA HN36 HN36 H 0 0 N N N 19.441 -20.359 28.902 -8.806 3.290 0.586 HH11 DAR 56 BJA HN3A HN3A H 0 0 N N N 18.089 -19.380 29.364 -9.030 4.923 0.259 HH12 DAR 57 BJA HN35 HN35 H 0 0 N N N 20.718 -19.670 27.371 -7.212 6.199 -0.410 HH21 DAR 58 BJA H13 H13 H 0 1 N N N 18.281 -11.975 21.678 1.872 2.333 -0.801 HA PRO 59 BJA H14 H14 H 0 1 N N N 19.064 -13.014 18.963 3.017 2.428 1.732 HB2 PRO 60 BJA H14A H14A H 0 0 N N N 19.878 -11.788 19.961 2.092 3.787 1.015 HB3 PRO 61 BJA H15 H15 H 0 1 N N N 20.884 -14.326 19.640 1.095 1.604 2.932 HG2 PRO 62 BJA H15A H15A H 0 0 N N N 21.141 -13.378 21.131 0.803 3.374 3.006 HG3 PRO 63 BJA H16 H16 H 0 1 N N N 20.097 -15.200 22.157 -0.688 3.327 1.116 HD2 PRO 64 BJA H16A H16A H 0 0 N N N 19.311 -15.725 20.654 -1.094 1.781 1.922 HD3 PRO 65 BJA HN18 HN18 H 0 0 N N N 16.642 -10.870 20.868 4.220 1.323 0.035 HN23 00S 66 BJA H19 H19 H 0 1 N N N 14.998 -10.393 19.130 4.219 -1.260 1.176 H16 00S 67 BJA H19A H19A H 0 0 N N N 14.769 -12.156 18.923 4.111 -1.429 -0.592 H16A 00S 68 BJA H25 H25 H 0 1 N N N 14.209 -9.296 21.261 5.935 -0.725 -2.021 H22 00S 69 BJA H24 H24 H 0 1 N N N 12.474 -9.310 23.006 8.353 -0.317 -2.218 H21 00S 70 BJA HN38 HN38 H 0 0 N N N 9.946 -10.415 25.103 11.763 0.525 0.786 HN35 00S 71 BJA HN39 HN39 H 0 0 N N N 9.550 -12.451 24.823 10.177 -0.007 -2.248 HN34 00S 72 BJA HN3B HN3B H 0 0 N N N 10.428 -13.315 23.606 11.660 0.310 -1.523 HN3A 00S 73 BJA H22 H22 H 0 1 N N N 11.653 -13.415 22.183 8.612 0.090 2.041 H19 00S 74 BJA H21 H21 H 0 1 N N N 13.392 -13.397 20.443 6.191 -0.311 2.217 H18 00S 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 BJA C1 C2 DOUB Y N 1 BJA C1 C6 SING Y N 2 BJA C2 C3 SING Y N 3 BJA C3 C4 DOUB Y N 4 BJA C4 C5 SING Y N 5 BJA C4 C7 SING N N 6 BJA C5 C6 DOUB Y N 7 BJA C7 S8 SING N N 8 BJA S8 N9 SING N N 9 BJA S8 O28 DOUB N N 10 BJA S8 O29 DOUB N N 11 BJA N9 C10 SING N N 12 BJA C10 C11 SING N N 13 BJA C10 C30 SING N N 14 BJA C11 N12 SING N N 15 BJA C11 O27 DOUB N N 16 BJA N12 C13 SING N N 17 BJA N12 C16 SING N N 18 BJA C13 C14 SING N N 19 BJA C13 C17 SING N N 20 BJA C14 C15 SING N N 21 BJA C15 C16 SING N N 22 BJA C17 N18 SING N N 23 BJA C17 O26 DOUB N N 24 BJA N18 C19 SING N N 25 BJA C19 C20 SING N N 26 BJA C20 C21 DOUB Y N 27 BJA C20 C25 SING Y N 28 BJA C21 C22 SING Y N 29 BJA C22 C23 DOUB Y N 30 BJA C23 C24 SING Y N 31 BJA C23 C37 SING N N 32 BJA C24 C25 DOUB Y N 33 BJA C30 C31 SING N N 34 BJA C31 C32 SING N N 35 BJA C32 N33 SING N N 36 BJA N33 C34 SING N N 37 BJA C34 N35 DOUB N N 38 BJA C34 N36 SING N N 39 BJA C37 N38 DOUB N N 40 BJA C37 N39 SING N N 41 BJA C1 H1 SING N N 42 BJA C2 H2 SING N N 43 BJA C3 H3 SING N N 44 BJA C5 H5 SING N N 45 BJA C6 H6 SING N N 46 BJA C7 H7 SING N N 47 BJA C7 H7A SING N N 48 BJA N9 HN9 SING N N 49 BJA C10 H10 SING N N 50 BJA C13 H13 SING N N 51 BJA C14 H14 SING N N 52 BJA C14 H14A SING N N 53 BJA C15 H15 SING N N 54 BJA C15 H15A SING N N 55 BJA C16 H16 SING N N 56 BJA C16 H16A SING N N 57 BJA N18 HN18 SING N N 58 BJA C19 H19 SING N N 59 BJA C19 H19A SING N N 60 BJA C21 H21 SING N N 61 BJA C22 H22 SING N N 62 BJA C24 H24 SING N N 63 BJA C25 H25 SING N N 64 BJA C30 H30 SING N N 65 BJA C30 H30A SING N N 66 BJA C31 H31 SING N N 67 BJA C31 H31A SING N N 68 BJA C32 H32 SING N N 69 BJA C32 H32A SING N N 70 BJA N33 HN33 SING N N 71 BJA N35 HN35 SING N N 72 BJA N36 HN36 SING N N 73 BJA N36 HN3A SING N N 74 BJA N38 HN38 SING N N 75 BJA N39 HN39 SING N N 76 BJA N39 HN3B 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 BJA SMILES ACDLabs 12.01 "O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3" BJA InChI InChI 1.03 "InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1" BJA InChIKey InChI 1.03 QKFCYPKTTJCUSZ-YADHBBJMSA-N BJA SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N" BJA SMILES CACTVS 3.370 "NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N" BJA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc3ccccc3)\N" BJA SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)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 BJA "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" BJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]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 BJA "Create component" 2011-10-26 PDBJ BJA "Initial release" 2012-10-19 RCSB #