data_2RZ # _chem_comp.id 2RZ _chem_comp.name "N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2014-08-08 _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 534.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RZ _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 4OD9 _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 2RZ C1 C1 C 0 1 Y N N -9.487 11.884 -38.255 -0.239 6.314 0.102 C1 2RZ 1 2RZ C2 C2 C 0 1 Y N N -8.903 12.918 -38.992 -1.443 5.789 -0.327 C2 2RZ 2 2RZ C3 C3 C 0 1 Y N N -8.006 13.801 -38.388 -1.762 4.473 -0.049 C3 2RZ 3 2RZ C7 C7 C 0 1 N N R -5.318 14.275 -36.736 -0.723 1.350 -0.172 C7 2RZ 4 2RZ C9 C9 C 0 1 N N N -4.818 12.945 -36.186 -1.177 -0.067 0.071 C9 2RZ 5 2RZ C12 C12 C 0 1 Y N N -8.310 12.616 -36.289 0.328 4.207 1.087 C12 2RZ 6 2RZ C13 C13 C 0 1 N N N -3.692 10.737 -36.655 -2.934 -1.725 0.386 C13 2RZ 7 2RZ C14 C14 C 0 1 Y N N -4.636 9.846 -35.893 -4.439 -1.769 0.433 C14 2RZ 8 2RZ C15 C15 C 0 1 Y N N -4.165 9.145 -34.781 -5.160 -1.981 -0.729 C15 2RZ 9 2RZ C16 C16 C 0 1 Y N N -5.019 8.286 -34.063 -6.544 -2.022 -0.688 C16 2RZ 10 2RZ C21 C21 C 0 1 Y N N 0.506 16.851 -31.451 6.440 -1.249 1.557 C21 2RZ 11 2RZ C22 C22 C 0 1 Y N N 1.537 16.682 -32.387 6.489 -2.396 0.782 C22 2RZ 12 2RZ C24 C24 C 0 1 Y N N 0.109 17.584 -34.110 5.537 -1.183 -1.062 C24 2RZ 13 2RZ O28 O28 O 0 1 N N N 2.414 16.895 -34.565 6.082 -3.486 -1.299 O28 2RZ 14 2RZ C30 C30 C 0 1 N N N 3.080 15.840 -30.690 7.428 -3.511 2.661 C30 2RZ 15 2RZ C31 C31 C 0 1 N N N -2.274 18.222 -33.632 4.942 1.239 -0.857 C31 2RZ 16 2RZ C32 C32 C 0 1 N N N -2.992 17.116 -34.367 3.457 1.309 -0.613 C32 2RZ 17 2RZ C34 C34 C 0 1 Y N N -6.820 8.887 -35.564 -6.479 -1.636 1.684 C34 2RZ 18 2RZ C35 C35 C 0 1 Y N N -6.363 8.169 -34.448 -7.206 -1.849 0.524 C35 2RZ 19 2RZ C4 C4 C 0 1 Y N N -7.744 13.664 -37.026 -0.877 3.682 0.658 C4 2RZ 20 2RZ C5 C5 C 0 1 Y N N -9.194 11.730 -36.904 0.647 5.523 0.810 C5 2RZ 21 2RZ C6 C6 C 0 1 N N N -6.778 14.591 -36.330 -1.224 2.247 0.962 C6 2RZ 22 2RZ N8 N8 N 0 1 N N N -4.493 15.238 -36.017 0.741 1.393 -0.217 N8 2RZ 23 2RZ O10 O10 O 0 1 N N N -4.815 12.771 -34.971 -0.358 -0.953 0.193 O10 2RZ 24 2RZ N11 N11 N 0 1 N N N -4.294 12.034 -37.046 -2.492 -0.348 0.151 N11 2RZ 25 2RZ C17 C17 C 0 1 Y N N -5.950 9.682 -36.313 -5.097 -1.602 1.637 C17 2RZ 26 2RZ C18 C18 C 0 1 N N N -4.250 16.548 -36.398 1.378 2.396 -0.906 C18 2RZ 27 2RZ N19 N19 N 0 1 N N N -4.614 17.014 -37.558 0.687 3.367 -1.430 N19 2RZ 28 2RZ N20 N20 N 0 1 N N N -3.550 17.396 -35.563 2.753 2.375 -1.044 N20 2RZ 29 2RZ C23 C23 C 0 1 Y N N 1.345 17.056 -33.719 6.036 -2.363 -0.534 C23 2RZ 30 2RZ C25 C25 C 0 1 Y N N -0.924 17.706 -33.189 5.485 -0.043 -0.281 C25 2RZ 31 2RZ C26 C26 C 0 1 Y N N -0.730 17.350 -31.851 5.936 -0.076 1.026 C26 2RZ 32 2RZ O27 O27 O 0 1 N N N 2.788 16.234 -32.048 6.980 -3.551 1.305 O27 2RZ 33 2RZ C29 C29 C 0 1 N N N 2.356 17.129 -35.975 5.600 -3.378 -2.640 C29 2RZ 34 2RZ O33 O33 O 0 1 N N N -3.053 16.015 -33.877 2.895 0.407 -0.030 O33 2RZ 35 2RZ O36 O36 O 0 1 N N N -7.194 7.336 -33.736 -8.565 -1.882 0.568 O36 2RZ 36 2RZ O37 O37 O 0 1 N N N -4.591 7.597 -32.964 -7.253 -2.230 -1.829 O37 2RZ 37 2RZ C38 C38 C 0 1 N N N -3.193 7.309 -32.785 -6.507 -2.399 -3.035 C38 2RZ 38 2RZ C39 C39 C 0 1 N N N -8.569 7.172 -34.130 -9.177 -1.690 1.845 C39 2RZ 39 2RZ H1 H1 H 0 1 N N N -10.170 11.200 -38.737 0.012 7.341 -0.119 H1 2RZ 40 2RZ H2 H2 H 0 1 N N N -9.148 13.035 -40.037 -2.135 6.407 -0.880 H2 2RZ 41 2RZ H3 H3 H 0 1 N N N -7.524 14.576 -38.966 -2.704 4.063 -0.384 H3 2RZ 42 2RZ H4 H4 H 0 1 N N N -5.186 14.337 -37.826 -1.126 1.704 -1.121 H4 2RZ 43 2RZ H5 H5 H 0 1 N N N -8.062 12.494 -35.245 1.020 3.589 1.640 H5 2RZ 44 2RZ H6 H6 H 0 1 N N N -3.375 10.210 -37.567 -2.530 -2.079 1.335 H6 2RZ 45 2RZ H7 H7 H 0 1 N N N -2.814 10.936 -36.023 -2.576 -2.364 -0.421 H7 2RZ 46 2RZ H8 H8 H 0 1 N N N -3.138 9.263 -34.469 -4.643 -2.115 -1.668 H8 2RZ 47 2RZ H9 H9 H 0 1 N N N 0.672 16.593 -30.416 6.791 -1.272 2.578 H9 2RZ 48 2RZ H10 H10 H 0 1 N N N -0.042 17.898 -35.132 5.185 -1.155 -2.082 H10 2RZ 49 2RZ H11 H11 H 0 1 N N N 4.128 15.513 -30.620 8.232 -2.782 2.757 H11 2RZ 50 2RZ H12 H12 H 0 1 N N N 2.917 16.695 -30.017 6.599 -3.225 3.309 H12 2RZ 51 2RZ H13 H13 H 0 1 N N N 2.417 15.012 -30.398 7.793 -4.496 2.952 H13 2RZ 52 2RZ H14 H14 H 0 1 N N N -2.140 19.086 -34.300 5.136 1.267 -1.929 H14 2RZ 53 2RZ H15 H15 H 0 1 N N N -2.862 18.526 -32.753 5.429 2.088 -0.377 H15 2RZ 54 2RZ H16 H16 H 0 1 N N N -7.860 8.824 -35.848 -6.991 -1.501 2.625 H16 2RZ 55 2RZ H17 H17 H 0 1 N N N -9.647 10.931 -36.336 1.589 5.932 1.142 H17 2RZ 56 2RZ H18 H18 H 0 1 N N N -7.012 15.629 -36.608 -2.306 2.147 1.053 H18 2RZ 57 2RZ H19 H19 H 0 1 N N N -6.883 14.470 -35.242 -0.752 1.949 1.898 H19 2RZ 58 2RZ H20 H20 H 0 1 N N N -4.063 14.924 -35.171 1.260 0.712 0.240 H20 2RZ 59 2RZ H21 H21 H 0 1 N N N -4.316 12.256 -38.021 -3.147 0.361 0.052 H21 2RZ 60 2RZ H22 H22 H 0 1 N N N -6.297 10.167 -37.214 -4.531 -1.441 2.542 H22 2RZ 61 2RZ H23 H23 H 0 1 N N N -4.324 17.962 -37.689 1.141 4.112 -1.854 H23 2RZ 62 2RZ H24 H24 H 0 1 N N N -3.443 18.337 -35.885 3.211 3.126 -1.451 H24 2RZ 63 2RZ H25 H25 H 0 1 N N N -1.531 17.461 -31.135 5.894 0.816 1.632 H25 2RZ 64 2RZ H26 H26 H 0 1 N N N 3.341 16.929 -36.421 5.694 -4.343 -3.139 H26 2RZ 65 2RZ H27 H27 H 0 1 N N N 1.607 16.462 -36.427 4.553 -3.076 -2.626 H27 2RZ 66 2RZ H28 H28 H 0 1 N N N 2.075 18.176 -36.162 6.186 -2.632 -3.178 H28 2RZ 67 2RZ H29 H29 H 0 1 N N N -3.050 6.751 -31.848 -5.909 -1.507 -3.221 H29 2RZ 68 2RZ H30 H30 H 0 1 N N N -2.832 6.705 -33.630 -5.849 -3.263 -2.938 H30 2RZ 69 2RZ H31 H31 H 0 1 N N N -2.627 8.251 -32.740 -7.192 -2.557 -3.868 H31 2RZ 70 2RZ H32 H32 H 0 1 N N N -9.067 6.472 -33.443 -8.843 -2.470 2.530 H32 2RZ 71 2RZ H33 H33 H 0 1 N N N -9.079 8.146 -34.094 -8.895 -0.714 2.241 H33 2RZ 72 2RZ H34 H34 H 0 1 N N N -8.612 6.773 -35.154 -10.261 -1.739 1.740 H34 2RZ 73 # 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 2RZ C2 C3 DOUB Y N 1 2RZ C2 C1 SING Y N 2 2RZ C3 C4 SING Y N 3 2RZ C1 C5 DOUB Y N 4 2RZ N19 C18 DOUB N N 5 2RZ N11 C13 SING N N 6 2RZ N11 C9 SING N N 7 2RZ C4 C6 SING N N 8 2RZ C4 C12 DOUB Y N 9 2RZ C5 C12 SING Y N 10 2RZ C7 C6 SING N N 11 2RZ C7 C9 SING N N 12 2RZ C7 N8 SING N N 13 2RZ C13 C14 SING N N 14 2RZ C18 N8 SING N N 15 2RZ C18 N20 SING N N 16 2RZ C17 C14 DOUB Y N 17 2RZ C17 C34 SING Y N 18 2RZ C9 O10 DOUB N N 19 2RZ C29 O28 SING N N 20 2RZ C14 C15 SING Y N 21 2RZ C34 C35 DOUB Y N 22 2RZ N20 C32 SING N N 23 2RZ C15 C16 DOUB Y N 24 2RZ O28 C23 SING N N 25 2RZ C35 C16 SING Y N 26 2RZ C35 O36 SING N N 27 2RZ C32 O33 DOUB N N 28 2RZ C32 C31 SING N N 29 2RZ C39 O36 SING N N 30 2RZ C24 C23 DOUB Y N 31 2RZ C24 C25 SING Y N 32 2RZ C16 O37 SING N N 33 2RZ C23 C22 SING Y N 34 2RZ C31 C25 SING N N 35 2RZ C25 C26 DOUB Y N 36 2RZ O37 C38 SING N N 37 2RZ C22 O27 SING N N 38 2RZ C22 C21 DOUB Y N 39 2RZ O27 C30 SING N N 40 2RZ C26 C21 SING Y N 41 2RZ C1 H1 SING N N 42 2RZ C2 H2 SING N N 43 2RZ C3 H3 SING N N 44 2RZ C7 H4 SING N N 45 2RZ C12 H5 SING N N 46 2RZ C13 H6 SING N N 47 2RZ C13 H7 SING N N 48 2RZ C15 H8 SING N N 49 2RZ C21 H9 SING N N 50 2RZ C24 H10 SING N N 51 2RZ C30 H11 SING N N 52 2RZ C30 H12 SING N N 53 2RZ C30 H13 SING N N 54 2RZ C31 H14 SING N N 55 2RZ C31 H15 SING N N 56 2RZ C34 H16 SING N N 57 2RZ C5 H17 SING N N 58 2RZ C6 H18 SING N N 59 2RZ C6 H19 SING N N 60 2RZ N8 H20 SING N N 61 2RZ N11 H21 SING N N 62 2RZ C17 H22 SING N N 63 2RZ N19 H23 SING N N 64 2RZ N20 H24 SING N N 65 2RZ C26 H25 SING N N 66 2RZ C29 H26 SING N N 67 2RZ C29 H27 SING N N 68 2RZ C29 H28 SING N N 69 2RZ C38 H29 SING N N 70 2RZ C38 H30 SING N N 71 2RZ C38 H31 SING N N 72 2RZ C39 H32 SING N N 73 2RZ C39 H33 SING N N 74 2RZ C39 H34 SING N N 75 # 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 2RZ SMILES ACDLabs 12.01 "O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1)Cc2ccccc2)Cc3ccc(OC)c(OC)c3" 2RZ InChI InChI 1.03 "InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1" 2RZ InChIKey InChI 1.03 IZIUZEPBXLRZLW-JOCHJYFZSA-N 2RZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC" 2RZ SMILES CACTVS 3.385 "COc1ccc(CNC(=O)[CH](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC" 2RZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc(c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC" 2RZ SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3ccc(c(c3)OC)OC" # 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 2RZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide" 2RZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[[N-[2-(3,4-dimethoxyphenyl)ethanoyl]carbamimidoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RZ "Create component" 2014-01-16 RCSB 2RZ "Initial release" 2014-08-13 RCSB #