data_JB7 # _chem_comp.id JB7 _chem_comp.name "N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 Br N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 530.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JB7 _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 4NGM _chem_comp.pdbx_subcomponent_list ? _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 JB7 C1 C1 C 0 1 N N N 17.033 20.507 39.153 4.352 2.107 2.142 C1 JB7 1 JB7 C2 C2 C 0 1 N N S 16.103 20.715 38.014 5.150 1.485 1.026 C2 JB7 2 JB7 C3 C3 C 0 1 N N N 14.823 19.965 38.375 5.747 2.588 0.149 C3 JB7 3 JB7 C4 C4 C 0 1 N N N 15.042 18.452 38.526 6.657 1.962 -0.909 C4 JB7 4 JB7 C5 C5 C 0 1 N N N 13.863 17.740 39.180 7.245 3.048 -1.772 C5 JB7 5 JB7 C6 C6 C 0 1 N N N 17.902 20.595 36.475 4.039 -0.638 0.583 C6 JB7 6 JB7 C15 C15 C 0 1 Y N N 26.024 15.265 39.402 -3.853 0.548 -0.865 C15 JB7 7 JB7 C17 C17 C 0 1 Y N N 25.195 13.543 37.983 -5.910 1.649 -0.325 C17 JB7 8 JB7 C18 C18 C 0 1 Y N N 24.925 14.482 36.968 -6.593 0.459 -0.502 C18 JB7 9 JB7 O8 O8 O 0 1 N N N 24.025 19.770 40.536 -3.542 -3.983 1.435 O8 JB7 10 JB7 C20 C20 C 0 1 N N N 24.762 18.831 40.317 -3.937 -3.521 0.385 C20 JB7 11 JB7 C21 C21 C 0 1 N N N 25.397 18.104 41.471 -5.196 -4.055 -0.247 C21 JB7 12 JB7 N3 N3 N 0 1 N N N 25.013 18.509 39.056 -3.249 -2.529 -0.216 N3 JB7 13 JB7 C13 C13 C 0 1 N N N 26.090 17.624 38.630 -3.786 -1.892 -1.421 C13 JB7 14 JB7 C14 C14 C 0 1 Y N N 25.709 16.209 38.402 -4.535 -0.642 -1.036 C14 JB7 15 JB7 C19 C19 C 0 1 Y N N 25.176 15.836 37.188 -5.905 -0.687 -0.855 C19 JB7 16 JB7 BR BR BR 0 0 N N N 24.888 11.651 37.754 -6.850 3.215 0.166 BR JB7 17 JB7 C16 C16 C 0 1 Y N N 25.742 13.899 39.209 -4.540 1.693 -0.507 C16 JB7 18 JB7 C12 C12 C 0 1 N N N 24.367 19.163 37.902 -1.966 -2.089 0.336 C12 JB7 19 JB7 C11 C11 C 0 1 N N N 22.909 18.826 37.702 -0.834 -2.907 -0.290 C11 JB7 20 JB7 C10 C10 C 0 1 N N N 22.263 19.608 36.551 0.507 -2.447 0.287 C10 JB7 21 JB7 C9 C9 C 0 1 N N N 20.765 19.262 36.522 1.638 -3.264 -0.339 C9 JB7 22 JB7 C7 C7 C 0 1 N N S 19.974 19.910 35.388 2.979 -2.805 0.237 C7 JB7 23 JB7 C8 C8 C 0 1 N N N 20.243 19.311 34.042 4.081 -3.690 -0.286 C8 JB7 24 JB7 O7 O7 O 0 1 N N N 19.674 18.193 33.673 4.056 -5.009 -0.038 O7 JB7 25 JB7 O6 O6 O 0 1 N N N 20.885 19.864 33.165 4.986 -3.212 -0.928 O6 JB7 26 JB7 N2 N2 N 0 1 N N N 18.589 19.766 35.664 3.234 -1.419 -0.164 N2 JB7 27 JB7 O5 O5 O 0 1 N N N 18.355 21.603 37.023 4.555 -1.084 1.590 O5 JB7 28 JB7 N1 N1 N 0 1 N N N 16.681 20.173 36.838 4.274 0.636 0.214 N1 JB7 29 JB7 O2 O2 O 0 1 N N N 17.868 19.589 39.161 3.172 1.867 2.249 O2 JB7 30 JB7 O1 O1 O 0 1 N N N 16.848 21.357 40.162 4.952 2.924 3.022 O1 JB7 31 JB7 O3 O3 O 0 1 N N N 12.989 18.262 39.922 8.081 2.731 -2.774 O3 JB7 32 JB7 O4 O4 O 0 1 N N N 13.765 16.430 38.950 6.965 4.204 -1.562 O4 JB7 33 JB7 H1 H1 H 0 1 N N N 15.883 21.786 37.893 5.953 0.880 1.446 H1 JB7 34 JB7 H2 H2 H 0 1 N N N 14.440 20.361 39.327 4.943 3.137 -0.342 H2 JB7 35 JB7 H3 H3 H 0 1 N N N 14.080 20.135 37.582 6.327 3.271 0.770 H3 JB7 36 JB7 H4 H4 H 0 1 N N N 15.202 18.020 37.527 7.461 1.413 -0.418 H4 JB7 37 JB7 H5 H5 H 0 1 N N N 15.937 18.288 39.144 6.077 1.279 -1.529 H5 JB7 38 JB7 H6 H6 H 0 1 N N N 26.485 15.592 40.322 -2.783 0.582 -1.007 H6 JB7 39 JB7 H7 H7 H 0 1 N N N 24.524 14.154 36.021 -7.663 0.424 -0.360 H7 JB7 40 JB7 H8 H8 H 0 1 N N N 25.076 18.565 42.417 -5.560 -4.905 0.329 H8 JB7 41 JB7 H9 H9 H 0 1 N N N 25.088 17.049 41.454 -5.956 -3.273 -0.261 H9 JB7 42 JB7 H10 H10 H 0 1 N N N 26.492 18.167 41.386 -4.983 -4.373 -1.268 H10 JB7 43 JB7 H11 H11 H 0 1 N N N 26.870 17.643 39.406 -2.965 -1.632 -2.090 H11 JB7 44 JB7 H12 H12 H 0 1 N N N 26.500 18.019 37.689 -4.462 -2.581 -1.926 H12 JB7 45 JB7 H13 H13 H 0 1 N N N 24.959 16.572 36.428 -6.438 -1.616 -0.989 H13 JB7 46 JB7 H14 H14 H 0 1 N N N 25.941 13.165 39.976 -4.006 2.622 -0.369 H14 JB7 47 JB7 H15 H15 H 0 1 N N N 24.912 18.866 36.994 -1.817 -1.033 0.113 H15 JB7 48 JB7 H16 H16 H 0 1 N N N 24.449 20.251 38.039 -1.965 -2.236 1.417 H16 JB7 49 JB7 H17 H17 H 0 1 N N N 22.366 19.057 38.630 -0.982 -3.963 -0.067 H17 JB7 50 JB7 H18 H18 H 0 1 N N N 22.825 17.751 37.485 -0.834 -2.760 -1.370 H18 JB7 51 JB7 H19 H19 H 0 1 N N N 22.730 19.322 35.597 0.655 -1.390 0.064 H19 JB7 52 JB7 H20 H20 H 0 1 N N N 22.393 20.688 36.714 0.507 -2.594 1.367 H20 JB7 53 JB7 H21 H21 H 0 1 N N N 20.322 19.586 37.475 1.490 -4.321 -0.116 H21 JB7 54 JB7 H22 H22 H 0 1 N N N 20.669 18.171 36.425 1.638 -3.118 -1.419 H22 JB7 55 JB7 H23 H23 H 0 1 N N N 20.235 20.978 35.354 2.947 -2.868 1.325 H23 JB7 56 JB7 H24 H24 H 0 1 N N N 19.877 18.020 32.761 4.785 -5.536 -0.394 H24 JB7 57 JB7 H25 H25 H 0 1 N N N 18.097 19.009 35.234 2.823 -1.064 -0.967 H25 JB7 58 JB7 H26 H26 H 0 1 N N N 16.191 19.493 36.293 3.863 0.992 -0.590 H26 JB7 59 JB7 H27 H27 H 0 1 N N N 17.447 21.146 40.868 4.400 3.296 3.723 H27 JB7 60 JB7 H28 H28 H 0 1 N N N 12.375 17.595 40.207 8.432 3.462 -3.300 H28 JB7 61 # # 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 JB7 O6 C8 DOUB N N 1 JB7 O7 C8 SING N N 2 JB7 C8 C7 SING N N 3 JB7 C7 N2 SING N N 4 JB7 C7 C9 SING N N 5 JB7 N2 C6 SING N N 6 JB7 C6 N1 SING N N 7 JB7 C6 O5 DOUB N N 8 JB7 C9 C10 SING N N 9 JB7 C10 C11 SING N N 10 JB7 N1 C2 SING N N 11 JB7 C18 C19 DOUB Y N 12 JB7 C18 C17 SING Y N 13 JB7 C19 C14 SING Y N 14 JB7 C11 C12 SING N N 15 JB7 BR C17 SING N N 16 JB7 C12 N3 SING N N 17 JB7 C17 C16 DOUB Y N 18 JB7 C2 C3 SING N N 19 JB7 C2 C1 SING N N 20 JB7 C3 C4 SING N N 21 JB7 C14 C13 SING N N 22 JB7 C14 C15 DOUB Y N 23 JB7 C4 C5 SING N N 24 JB7 C13 N3 SING N N 25 JB7 O4 C5 DOUB N N 26 JB7 N3 C20 SING N N 27 JB7 C1 O2 DOUB N N 28 JB7 C1 O1 SING N N 29 JB7 C5 O3 SING N N 30 JB7 C16 C15 SING Y N 31 JB7 C20 O8 DOUB N N 32 JB7 C20 C21 SING N N 33 JB7 C2 H1 SING N N 34 JB7 C3 H2 SING N N 35 JB7 C3 H3 SING N N 36 JB7 C4 H4 SING N N 37 JB7 C4 H5 SING N N 38 JB7 C15 H6 SING N N 39 JB7 C18 H7 SING N N 40 JB7 C21 H8 SING N N 41 JB7 C21 H9 SING N N 42 JB7 C21 H10 SING N N 43 JB7 C13 H11 SING N N 44 JB7 C13 H12 SING N N 45 JB7 C19 H13 SING N N 46 JB7 C16 H14 SING N N 47 JB7 C12 H15 SING N N 48 JB7 C12 H16 SING N N 49 JB7 C11 H17 SING N N 50 JB7 C11 H18 SING N N 51 JB7 C10 H19 SING N N 52 JB7 C10 H20 SING N N 53 JB7 C9 H21 SING N N 54 JB7 C9 H22 SING N N 55 JB7 C7 H23 SING N N 56 JB7 O7 H24 SING N N 57 JB7 N2 H25 SING N N 58 JB7 N1 H26 SING N N 59 JB7 O1 H27 SING N N 60 JB7 O3 H28 SING N N 61 # # 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 JB7 SMILES ACDLabs 12.01 "Brc1ccc(cc1)CN(C(=O)C)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O" JB7 InChI InChI 1.03 "InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1" JB7 InChIKey InChI 1.03 ARLQMQGVVFXZCW-IRXDYDNUSA-N JB7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1" JB7 SMILES CACTVS 3.385 "CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1" JB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br" JB7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br" # # 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 JB7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid" JB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-6-[(4-bromophenyl)methyl-ethanoyl-amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic 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 JB7 "Create component" 2013-11-21 PDBJ JB7 "Initial release" 2014-06-18 RCSB JB7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JB7 _pdbx_chem_comp_synonyms.name "(S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##