data_1Z0 # _chem_comp.id 1Z0 _chem_comp.name "N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 N7 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RWJ-51438 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 593.697 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Z0 _chem_comp.pdbx_model_coordinates_details "not provided" _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 1doj _chem_comp.pdbx_subcomponent_list "ZAE PRO AR2" _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 1Z0 N N1 N 0 1 N N N 9.806 25.397 -8.582 -5.062 0.977 -1.212 N ZAE 1 1Z0 C3 C2 C 0 1 N N R 10.902 26.316 -8.146 -5.059 -0.328 -0.536 CA ZAE 2 1Z0 C C3 C 0 1 N N N 11.497 25.804 -6.837 -3.853 -0.424 0.363 C ZAE 3 1Z0 O O1 O 0 1 N N N 11.840 24.626 -6.723 -3.351 0.583 0.814 O ZAE 4 1Z0 "C'" C4 C 0 1 N N N 11.981 26.370 -9.231 -6.332 -0.472 0.300 CB ZAE 5 1Z0 "C1'" C5 C 0 1 Y N N 12.950 27.519 -9.037 -7.531 -0.499 -0.611 CG ZAE 6 1Z0 "C2'" C6 C 0 1 Y N N 12.481 28.826 -9.020 -7.997 -1.703 -1.106 CD1 ZAE 7 1Z0 "C6'" C10 C 0 1 Y N N 14.304 27.265 -8.880 -8.170 0.680 -0.948 CD2 ZAE 8 1Z0 "C3'" C7 C 0 1 Y N N 13.379 29.878 -8.845 -9.097 -1.727 -1.943 CE1 ZAE 9 1Z0 "C5'" C9 C 0 1 Y N N 15.190 28.325 -8.705 -9.268 0.656 -1.788 CE2 ZAE 10 1Z0 "C4'" C8 C 0 1 Y N N 14.726 29.628 -8.688 -9.733 -0.548 -2.283 CZ ZAE 11 1Z0 C1 C1 C 0 1 N N N 9.208 25.900 -9.854 -4.231 0.945 -2.423 C10 ZAE 12 1Z0 N1 N2 N 0 1 N N N 11.641 26.688 -5.834 -3.333 -1.630 0.665 N PRO 13 1Z0 CA C11 C 0 1 N N S 12.198 26.264 -4.543 -2.165 -1.868 1.526 CA PRO 14 1Z0 C2 C12 C 0 1 N N N 11.319 25.192 -3.910 -0.957 -1.172 0.954 C PRO 15 1Z0 O1 O3 O 0 1 N N N 10.097 25.225 -4.044 -1.054 -0.536 -0.074 O PRO 16 1Z0 CB C13 C 0 1 N N N 12.213 27.546 -3.708 -1.925 -3.392 1.562 CB PRO 17 1Z0 CG C14 C 0 1 N N N 12.115 28.657 -4.698 -2.625 -3.885 0.268 CG PRO 18 1Z0 CD C15 C 0 1 N N N 11.315 28.125 -5.847 -3.845 -2.930 0.193 CD PRO 19 1Z0 N2 N3 N 0 1 N N N 11.944 24.243 -3.224 0.231 -1.257 1.585 N AR2 20 1Z0 CA1 C16 C 0 1 N N S 11.207 23.172 -2.574 1.406 -0.581 1.029 CA AR2 21 1Z0 CB1 C17 C 0 1 N N N 11.777 21.817 -2.993 1.426 0.875 1.498 CB AR2 22 1Z0 CG1 C18 C 0 1 N N N 11.309 21.411 -4.376 0.219 1.615 0.917 CG AR2 23 1Z0 CD1 C19 C 0 1 N N N 12.130 20.282 -4.972 0.239 3.072 1.387 CD AR2 24 1Z0 NE N4 N 0 1 N N N 11.460 19.738 -6.148 -0.916 3.780 0.830 NE AR2 25 1Z0 CZ C20 C 0 1 N N N 11.787 18.598 -6.745 -1.109 5.111 1.116 CZ AR2 26 1Z0 NH1 N5 N 0 1 N N N 12.789 17.860 -6.282 -0.265 5.742 1.883 NH1 AR2 27 1Z0 NH2 N6 N 0 1 N N N 11.101 18.194 -7.801 -2.193 5.776 0.594 NH2 AR2 28 1Z0 N5 N7 N 0 1 Y N N 11.087 25.690 -0.183 4.107 -0.201 -0.160 N5 AR2 29 1Z0 S5 S1 S 0 1 Y N N 8.790 24.643 -0.610 5.476 -1.750 1.276 S5 AR2 30 1Z0 C5 C21 C 0 1 Y N N 10.486 24.540 -0.615 3.942 -1.011 0.833 C5 AR2 31 1Z0 C61 C22 C 0 1 Y N N 10.215 26.672 0.157 5.331 -0.059 -0.662 C61 AR2 32 1Z0 C62 C23 C 0 1 Y N N 8.844 26.286 -0.011 6.288 -0.848 -0.002 C62 AR2 33 1Z0 C63 C24 C 0 1 Y N N 7.824 27.173 0.294 7.622 -0.820 -0.401 C63 AR2 34 1Z0 C64 C25 C 0 1 Y N N 8.125 28.442 0.764 8.012 -0.007 -1.459 C64 AR2 35 1Z0 C65 C26 C 0 1 Y N N 9.452 28.843 0.936 7.057 0.782 -2.119 C65 AR2 36 1Z0 C66 C27 C 0 1 Y N N 10.490 27.955 0.630 5.757 0.761 -1.738 C66 AR2 37 1Z0 C11 C28 C 0 1 N N N 7.099 29.295 1.123 9.424 0.026 -1.886 C1 AR2 38 1Z0 O11 O5 O 0 1 N N N 7.343 30.235 1.909 10.248 -0.658 -1.312 O1 AR2 39 1Z0 O2 O6 O 0 1 N N N 5.942 29.048 0.723 9.799 0.815 -2.911 O2 AR2 40 1Z0 O3 O7 O 0 1 N N N 10.546 22.229 -0.473 2.603 -2.057 2.426 O AR2 41 1Z0 C4 C29 C 0 1 N N N 11.251 23.308 -1.071 2.656 -1.278 1.499 C AR2 42 1Z0 H H4 H 0 1 N N N 9.101 25.361 -7.874 -4.762 1.709 -0.586 H ZAE 43 1Z0 H3 H5 H 0 1 N N N 10.502 27.328 -7.988 -5.021 -1.123 -1.281 HA ZAE 44 1Z0 "H'C1" H6 H 0 0 N N N 12.549 25.428 -9.203 -6.288 -1.400 0.871 HB2 ZAE 45 1Z0 "H'C2" H7 H 0 0 N N N 11.487 26.493 -10.206 -6.414 0.372 0.985 HB3 ZAE 46 1Z0 "H2'" H8 H 0 1 N N N 11.427 29.026 -9.142 -7.500 -2.624 -0.840 HD1 ZAE 47 1Z0 "H6'" H12 H 0 1 N N N 14.670 26.249 -8.893 -7.809 1.620 -0.558 HD2 ZAE 48 1Z0 "H3'" H9 H 0 1 N N N 13.017 30.896 -8.832 -9.460 -2.668 -2.330 HE1 ZAE 49 1Z0 "H5'" H11 H 0 1 N N N 16.245 28.129 -8.582 -9.764 1.577 -2.054 HE2 ZAE 50 1Z0 "H4'" H10 H 0 1 N N N 15.417 30.447 -8.552 -10.592 -0.567 -2.937 HZ ZAE 51 1Z0 H1C1 H1 H 0 0 N N N 8.402 25.223 -10.174 -4.318 1.896 -2.948 H11 ZAE 52 1Z0 H1C2 H2 H 0 0 N N N 8.798 26.908 -9.693 -3.191 0.776 -2.145 H12 ZAE 53 1Z0 H1C3 H3 H 0 0 N N N 9.984 25.940 -10.633 -4.569 0.138 -3.074 H13 ZAE 54 1Z0 HA H15 H 0 1 N N N 13.199 25.816 -4.630 -2.364 -1.498 2.532 HA PRO 55 1Z0 HB2 H16 H 0 1 N N N 11.366 27.568 -3.007 -0.859 -3.615 1.533 HB2 PRO 56 1Z0 HB3 H17 H 0 1 N N N 13.141 27.623 -3.122 -2.389 -3.835 2.443 HB3 PRO 57 1Z0 HG2 H18 H 0 1 N N N 11.616 29.530 -4.251 -1.975 -3.761 -0.599 HG2 PRO 58 1Z0 HG3 H19 H 0 1 N N N 13.116 28.965 -5.034 -2.947 -4.921 0.368 HG3 PRO 59 1Z0 HD2 H20 H 0 1 N N N 11.601 28.599 -6.797 -4.645 -3.281 0.845 HD2 PRO 60 1Z0 HD3 H21 H 0 1 N N N 10.238 28.300 -5.710 -4.200 -2.847 -0.834 HD3 PRO 61 1Z0 H1 H23 H 0 1 N N N 12.941 24.265 -3.153 0.308 -1.766 2.407 H AR2 62 1Z0 HA1 H25 H 0 1 N N N 10.156 23.241 -2.891 1.361 -0.611 -0.060 HA AR2 63 1Z0 HB1 H26 H 0 1 N N N 12.875 21.883 -2.998 1.381 0.907 2.587 HB1 AR2 64 1Z0 HB21 H27 H 0 0 N N N 11.444 21.056 -2.271 2.344 1.354 1.159 HB2 AR2 65 1Z0 HG1 H28 H 0 1 N N N 10.264 21.077 -4.303 0.264 1.584 -0.172 HG1 AR2 66 1Z0 HG21 H29 H 0 0 N N N 11.391 22.285 -5.039 -0.699 1.137 1.257 HG2 AR2 67 1Z0 HD1 H30 H 0 1 N N N 13.118 20.668 -5.264 0.195 3.103 2.475 HD1 AR2 68 1Z0 HD21 H31 H 0 0 N N N 12.249 19.486 -4.222 1.158 3.550 1.047 HD2 AR2 69 1Z0 HE H32 H 0 1 N N N 10.700 20.261 -6.532 -1.544 3.310 0.259 HE AR2 70 1Z0 HH11 H33 H 0 0 N N N 12.920 17.027 -6.820 -0.401 6.681 2.085 HH11 AR2 71 1Z0 HH21 H34 H 0 0 N N N 11.337 17.333 -8.251 -2.821 5.306 0.023 HH21 AR2 72 1Z0 HH22 H35 H 0 0 N N N 10.346 18.750 -8.150 -2.330 6.715 0.796 HH22 AR2 73 1Z0 H63 H36 H 0 1 N N N 6.794 26.875 0.165 8.352 -1.429 0.110 H63 AR2 74 1Z0 H65 H37 H 0 1 N N N 9.676 29.834 1.303 7.362 1.413 -2.941 H65 AR2 75 1Z0 H66 H38 H 0 1 N N N 11.516 28.267 0.762 5.038 1.375 -2.259 H66 AR2 76 1Z0 HO21 H39 H 0 0 N N N 5.334 29.669 1.107 10.735 0.804 -3.155 HO21 AR2 77 # # 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 1Z0 C1 N SING N N 1 1Z0 C1 H1C1 SING N N 2 1Z0 C1 H1C2 SING N N 3 1Z0 C1 H1C3 SING N N 4 1Z0 N C3 SING N N 5 1Z0 N H SING N N 6 1Z0 C3 C SING N N 7 1Z0 C3 "C'" SING N N 8 1Z0 C3 H3 SING N N 9 1Z0 C O DOUB N N 10 1Z0 "C'" "C1'" SING N N 11 1Z0 "C'" "H'C1" SING N N 12 1Z0 "C'" "H'C2" SING N N 13 1Z0 "C1'" "C2'" DOUB Y N 14 1Z0 "C1'" "C6'" SING Y N 15 1Z0 "C2'" "C3'" SING Y N 16 1Z0 "C2'" "H2'" SING N N 17 1Z0 "C3'" "C4'" DOUB Y N 18 1Z0 "C3'" "H3'" SING N N 19 1Z0 "C4'" "C5'" SING Y N 20 1Z0 "C4'" "H4'" SING N N 21 1Z0 "C5'" "C6'" DOUB Y N 22 1Z0 "C5'" "H5'" SING N N 23 1Z0 "C6'" "H6'" SING N N 24 1Z0 N1 CA SING N N 25 1Z0 N1 CD SING N N 26 1Z0 CA C2 SING N N 27 1Z0 CA CB SING N N 28 1Z0 CA HA SING N N 29 1Z0 C2 O1 DOUB N N 30 1Z0 CB CG SING N N 31 1Z0 CB HB2 SING N N 32 1Z0 CB HB3 SING N N 33 1Z0 CG CD SING N N 34 1Z0 CG HG2 SING N N 35 1Z0 CG HG3 SING N N 36 1Z0 CD HD2 SING N N 37 1Z0 CD HD3 SING N N 38 1Z0 N2 CA1 SING N N 39 1Z0 N2 H1 SING N N 40 1Z0 CA1 CB1 SING N N 41 1Z0 CA1 C4 SING N N 42 1Z0 CA1 HA1 SING N N 43 1Z0 CB1 CG1 SING N N 44 1Z0 CB1 HB1 SING N N 45 1Z0 CB1 HB21 SING N N 46 1Z0 CG1 CD1 SING N N 47 1Z0 CG1 HG1 SING N N 48 1Z0 CG1 HG21 SING N N 49 1Z0 CD1 NE SING N N 50 1Z0 CD1 HD1 SING N N 51 1Z0 CD1 HD21 SING N N 52 1Z0 NE CZ SING N N 53 1Z0 NE HE SING N N 54 1Z0 CZ NH1 DOUB N N 55 1Z0 CZ NH2 SING N N 56 1Z0 NH1 HH11 SING N N 57 1Z0 NH2 HH21 SING N N 58 1Z0 NH2 HH22 SING N N 59 1Z0 N5 C5 DOUB Y N 60 1Z0 N5 C61 SING Y N 61 1Z0 S5 C5 SING Y N 62 1Z0 S5 C62 SING Y N 63 1Z0 C5 C4 SING N N 64 1Z0 C61 C62 DOUB Y N 65 1Z0 C61 C66 SING Y N 66 1Z0 C62 C63 SING Y N 67 1Z0 C63 C64 DOUB Y N 68 1Z0 C63 H63 SING N N 69 1Z0 C64 C65 SING Y N 70 1Z0 C64 C11 SING N N 71 1Z0 C65 C66 DOUB Y N 72 1Z0 C65 H65 SING N N 73 1Z0 C66 H66 SING N N 74 1Z0 C11 O11 DOUB N N 75 1Z0 C11 O2 SING N N 76 1Z0 O2 HO21 SING N N 77 1Z0 O3 C4 DOUB N N 78 1Z0 C N1 SING N N 79 1Z0 C2 N2 SING N N 80 # # 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 1Z0 SMILES ACDLabs 12.01 "O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4" 1Z0 InChI InChI 1.03 "InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1" 1Z0 InChIKey InChI 1.03 XNPQCHOSZVJBHP-BDTNDASRSA-N 1Z0 SMILES_CANONICAL CACTVS 3.385 "CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O" 1Z0 SMILES CACTVS 3.385 "CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O" 1Z0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC" 1Z0 SMILES "OpenEye OEToolkits" 1.7.5 "CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C(=O)O" # # 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 1Z0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide" 1Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1Z0 "Create component" 2008-08-15 RCSB 1Z0 "Modify subcomponent list" 2011-03-16 RCSB 1Z0 "Modify aromatic_flag" 2011-06-04 RCSB 1Z0 "Modify descriptor" 2011-06-04 RCSB 1Z0 "Modify descriptor" 2012-01-05 RCSB 1Z0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1Z0 _pdbx_chem_comp_synonyms.name RWJ-51438 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##