data_5JM # _chem_comp.id 5JM _chem_comp.name "4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 Cl N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-02 _chem_comp.pdbx_modified_date 2015-12-04 _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 516.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JM _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 5E2O _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 5JM N14 N1 N 0 1 N N N 42.108 -21.108 29.813 -4.077 1.056 -0.007 N14 5JM 1 5JM C18 C1 C 0 1 Y N N 46.281 -21.115 30.452 -7.686 -0.956 0.524 C18 5JM 2 5JM C17 C2 C 0 1 Y N N 45.753 -20.518 29.311 -6.692 -1.503 -0.293 C17 5JM 3 5JM C16 C3 C 0 1 Y N N 44.389 -20.517 29.076 -5.501 -0.835 -0.467 C16 5JM 4 5JM C15 C4 C 0 1 Y N N 43.515 -21.078 30.003 -5.285 0.382 0.171 C15 5JM 5 5JM C19 C5 C 0 1 Y N N 45.400 -21.666 31.382 -7.467 0.270 1.159 C19 5JM 6 5JM C20 C6 C 0 1 Y N N 44.032 -21.646 31.163 -6.271 0.930 0.985 C20 5JM 7 5JM C21 C7 C 0 1 N N N 38.040 -17.689 29.321 1.806 -0.534 -0.103 C21 5JM 8 5JM C22 C8 C 0 1 N N N 38.028 -16.877 28.279 3.055 -0.209 0.292 C22 5JM 9 5JM C23 C9 C 0 1 Y N N 37.077 -15.786 27.995 4.146 -1.186 0.157 C23 5JM 10 5JM C24 C10 C 0 1 Y N N 37.489 -14.790 27.094 5.421 -0.895 0.669 C24 5JM 11 5JM C11 C11 C 0 1 Y N N 41.933 -24.978 28.039 1.920 3.101 -2.154 C11 5JM 12 5JM C12 C12 C 0 1 Y N N 41.174 -23.913 27.569 0.758 2.351 -2.132 C12 5JM 13 5JM C27 C13 C 0 1 Y N N 35.212 -14.391 28.636 4.948 -3.320 -0.603 C27 5JM 14 5JM C1 C14 C 0 1 N N N 39.115 -18.693 29.490 0.721 0.438 0.031 C1 5JM 15 5JM N2 N2 N 0 1 N N N 39.131 -19.699 28.592 -0.526 0.114 -0.363 N2 5JM 16 5JM O3 O1 O 0 1 N N N 39.746 -18.804 30.547 0.944 1.539 0.500 O3 5JM 17 5JM C4 C15 C 0 1 N N S 39.882 -20.910 28.865 -1.613 1.087 -0.229 C4 5JM 18 5JM C5 C16 C 0 1 N N N 41.380 -20.665 28.760 -2.930 0.359 -0.137 C5 5JM 19 5JM C6 C17 C 0 1 N N N 39.488 -22.073 27.938 -1.625 2.010 -1.449 C6 5JM 20 5JM C7 C18 C 0 1 Y N N 40.153 -23.372 28.341 -0.359 2.827 -1.473 C7 5JM 21 5JM C8 C19 C 0 1 Y N N 39.884 -23.953 29.575 -0.315 4.053 -0.834 C8 5JM 22 5JM C9 C20 C 0 1 Y N N 40.647 -25.008 30.048 0.846 4.802 -0.856 C9 5JM 23 5JM C10 C21 C 0 1 Y N N 41.673 -25.520 29.283 1.963 4.326 -1.516 C10 5JM 24 5JM O13 O2 O 0 1 N N N 41.849 -20.167 27.741 -2.958 -0.852 -0.179 O13 5JM 25 5JM C25 C22 C 0 1 Y N N 36.787 -13.583 27.024 6.442 -1.824 0.536 C25 5JM 26 5JM C26 C23 C 0 1 Y N N 35.643 -13.384 27.789 6.205 -3.029 -0.097 C26 5JM 27 5JM C28 C24 C 0 1 Y N N 35.902 -15.591 28.742 3.918 -2.411 -0.476 C28 5JM 28 5JM CL2 CL1 CL 0 0 N N N 33.799 -14.124 29.626 4.666 -4.842 -1.390 CL2 5JM 29 5JM N30 N3 N 0 1 Y N N 38.557 -15.019 26.176 5.661 0.325 1.309 N30 5JM 30 5JM C31 C25 C 0 1 Y N N 38.662 -14.992 24.833 6.257 0.522 2.505 C31 5JM 31 5JM N32 N4 N 0 1 Y N N 39.872 -15.298 24.458 6.281 1.811 2.720 N32 5JM 32 5JM N33 N5 N 0 1 Y N N 40.554 -15.538 25.602 5.740 2.443 1.741 N33 5JM 33 5JM N34 N6 N 0 1 Y N N 39.790 -15.371 26.633 5.338 1.612 0.842 N34 5JM 34 5JM C35 C26 C 0 1 N N N 47.759 -21.122 30.681 -8.964 -1.667 0.711 C35 5JM 35 5JM O36 O3 O 0 1 N N N 48.519 -20.424 30.007 -9.828 -1.188 1.417 O36 5JM 36 5JM O37 O4 O 0 1 N N N 48.157 -21.803 31.718 -9.173 -2.849 0.098 O37 5JM 37 5JM H47 H1 H 0 1 N N N 41.581 -21.512 30.561 -4.062 2.025 -0.041 H47 5JM 38 5JM H49 H2 H 0 1 N N N 46.417 -20.049 28.599 -6.859 -2.448 -0.789 H49 5JM 39 5JM H48 H3 H 0 1 N N N 44.001 -20.079 28.169 -4.733 -1.257 -1.098 H48 5JM 40 5JM H50 H4 H 0 1 N N N 45.789 -22.114 32.284 -8.234 0.698 1.788 H50 5JM 41 5JM H51 H5 H 0 1 N N N 43.364 -22.073 31.896 -6.100 1.875 1.479 H51 5JM 42 5JM H52 H6 H 0 1 N N N 37.255 -17.620 30.060 1.608 -1.511 -0.518 H52 5JM 43 5JM H53 H8 H 0 1 N N N 38.808 -17.030 27.548 3.253 0.768 0.708 H53 5JM 44 5JM H45 H10 H 0 1 N N N 42.728 -25.383 27.430 2.794 2.727 -2.666 H45 5JM 45 5JM H46 H11 H 0 1 N N N 41.380 -23.501 26.592 0.724 1.394 -2.631 H46 5JM 46 5JM H38 H12 H 0 1 N N N 38.623 -19.610 27.735 -0.705 -0.764 -0.736 H38 5JM 47 5JM H39 H13 H 0 1 N N N 39.669 -21.226 29.897 -1.461 1.679 0.674 H39 5JM 48 5JM H41 H14 H 0 1 N N N 39.789 -21.825 26.910 -1.688 1.411 -2.357 H41 5JM 49 5JM H40 H15 H 0 1 N N N 38.397 -22.205 27.979 -2.486 2.676 -1.392 H40 5JM 50 5JM H42 H16 H 0 1 N N N 39.068 -23.576 30.174 -1.189 4.424 -0.319 H42 5JM 51 5JM H43 H17 H 0 1 N N N 40.437 -25.431 31.019 0.880 5.760 -0.358 H43 5JM 52 5JM H44 H18 H 0 1 N N N 42.270 -26.340 29.654 2.872 4.910 -1.529 H44 5JM 53 5JM H54 H19 H 0 1 N N N 37.136 -12.798 26.370 7.424 -1.604 0.928 H54 5JM 54 5JM H55 H20 H 0 1 N N N 35.097 -12.455 27.723 7.004 -3.748 -0.197 H55 5JM 55 5JM H56 H21 H 0 1 N N N 35.538 -16.371 29.395 2.940 -2.644 -0.868 H56 5JM 56 5JM H57 H22 H 0 1 N N N 37.854 -14.750 24.159 6.642 -0.244 3.162 H57 5JM 57 5JM H58 H23 H 0 1 N N N 49.088 -21.667 31.848 -10.026 -3.277 0.250 H58 5JM 58 # 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 5JM N32 C31 DOUB Y N 1 5JM N32 N33 SING Y N 2 5JM C31 N30 SING Y N 3 5JM N33 N34 DOUB Y N 4 5JM N30 N34 SING Y N 5 5JM N30 C24 SING N N 6 5JM C25 C24 DOUB Y N 7 5JM C25 C26 SING Y N 8 5JM C24 C23 SING Y N 9 5JM C12 C11 DOUB Y N 10 5JM C12 C7 SING Y N 11 5JM O13 C5 DOUB N N 12 5JM C26 C27 DOUB Y N 13 5JM C6 C7 SING N N 14 5JM C6 C4 SING N N 15 5JM C23 C22 SING N N 16 5JM C23 C28 DOUB Y N 17 5JM C11 C10 SING Y N 18 5JM C22 C21 DOUB N E 19 5JM C7 C8 DOUB Y N 20 5JM N2 C4 SING N N 21 5JM N2 C1 SING N N 22 5JM C27 C28 SING Y N 23 5JM C27 CL2 SING N N 24 5JM C5 C4 SING N N 25 5JM C5 N14 SING N N 26 5JM C16 C17 DOUB Y N 27 5JM C16 C15 SING Y N 28 5JM C10 C9 DOUB Y N 29 5JM C17 C18 SING Y N 30 5JM C21 C1 SING N N 31 5JM C1 O3 DOUB N N 32 5JM C8 C9 SING Y N 33 5JM N14 C15 SING N N 34 5JM C15 C20 DOUB Y N 35 5JM O36 C35 DOUB N N 36 5JM C18 C35 SING N N 37 5JM C18 C19 DOUB Y N 38 5JM C35 O37 SING N N 39 5JM C20 C19 SING Y N 40 5JM N14 H47 SING N N 41 5JM C17 H49 SING N N 42 5JM C16 H48 SING N N 43 5JM C19 H50 SING N N 44 5JM C20 H51 SING N N 45 5JM C21 H52 SING N N 46 5JM C22 H53 SING N N 47 5JM C11 H45 SING N N 48 5JM C12 H46 SING N N 49 5JM N2 H38 SING N N 50 5JM C4 H39 SING N N 51 5JM C6 H41 SING N N 52 5JM C6 H40 SING N N 53 5JM C8 H42 SING N N 54 5JM C9 H43 SING N N 55 5JM C10 H44 SING N N 56 5JM C25 H54 SING N N 57 5JM C26 H55 SING N N 58 5JM C28 H56 SING N N 59 5JM C31 H57 SING N N 60 5JM O37 H58 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 5JM SMILES ACDLabs 12.01 "N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O" 5JM InChI InChI 1.03 "InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1" 5JM InChIKey InChI 1.03 FMPAHDTULKAUPN-SYZXBLONSA-N 5JM SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1" 5JM SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)cc1" 5JM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)/C=C/c3cc(ccc3n4cnnn4)Cl" 5JM SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)C=Cc3cc(ccc3n4cnnn4)Cl" # 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 5JM "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid" 5JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoyl]amino]benzoic 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 5JM "Create component" 2015-10-02 RCSB 5JM "Initial release" 2015-12-09 RCSB #