data_H8R # _chem_comp.id H8R _chem_comp.name "(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _chem_comp.pdbx_modified_date 2020-01-31 _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 349.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H8R _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 6QJ5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H8R CG2 C1 C 0 1 N N N 19.951 21.382 18.072 -5.224 2.960 0.146 CG2 H8R 1 H8R CB C2 C 0 1 N N N 20.510 20.336 19.009 -5.764 1.844 1.043 CB H8R 2 H8R CG1 C3 C 0 1 N N N 20.673 20.874 20.417 -7.275 2.014 1.216 CG1 H8R 3 H8R CA C4 C 0 1 N N S 19.702 19.054 18.959 -5.473 0.487 0.400 CA H8R 4 H8R C C5 C 0 1 N N N 19.014 18.715 20.273 -6.039 0.462 -0.997 C H8R 5 H8R O O1 O 0 1 N N N 17.838 19.076 20.536 -5.308 0.283 -1.942 O H8R 6 H8R OXT O2 O 0 1 N N N 19.649 18.046 21.126 -7.356 0.637 -1.191 OXT H8R 7 H8R N N1 N 0 1 N N N 18.916 18.957 17.771 -4.025 0.273 0.344 N H8R 8 H8R CAQ C6 C 0 1 N N N 18.980 17.768 16.989 -3.530 -0.980 0.305 CAQ H8R 9 H8R OAR O3 O 0 1 N N N 19.708 16.858 17.360 -4.286 -1.933 0.316 OAR H8R 10 H8R CAP C7 C 0 1 Y N N 18.173 17.675 15.697 -2.071 -1.196 0.248 CAP H8R 11 H8R CAA C8 C 0 1 Y N N 18.852 17.654 14.482 -1.556 -2.494 0.208 CAA H8R 12 H8R CAB C9 C 0 1 Y N N 18.162 17.584 13.275 -0.194 -2.691 0.155 CAB H8R 13 H8R CAO C10 C 0 1 Y N N 16.780 17.646 15.686 -1.202 -0.102 0.230 CAO H8R 14 H8R CAN C11 C 0 1 Y N N 16.086 17.581 14.477 0.159 -0.307 0.177 CAN H8R 15 H8R CAC C12 C 0 1 Y N N 16.774 17.547 13.261 0.668 -1.600 0.143 CAC H8R 16 H8R OAD O4 O 0 1 N N N 16.064 17.485 12.030 2.009 -1.799 0.092 OAD H8R 17 H8R CAE C13 C 0 1 N N N 16.846 17.759 10.874 2.837 -0.634 0.082 CAE H8R 18 H8R CAF C14 C 0 1 N N N 16.582 19.179 10.402 4.307 -1.054 0.022 CAF H8R 19 H8R CAG C15 C 0 1 N N N 15.176 19.354 9.855 5.194 0.193 0.012 CAG H8R 20 H8R CAH C16 C 0 1 N N N 14.602 20.748 10.029 6.664 -0.227 -0.048 CAH H8R 21 H8R CAI C17 C 0 1 N N N 13.322 20.912 9.226 7.551 1.020 -0.058 CAI H8R 22 H8R CAJ C18 C 0 1 N N N 12.169 21.500 10.007 9.021 0.600 -0.118 CAJ H8R 23 H8R CAK C19 C 0 1 N N N 10.820 20.903 9.638 9.907 1.847 -0.129 CAK H8R 24 H8R CAL C20 C 0 1 N N N 10.829 19.389 9.587 11.377 1.427 -0.188 CAL H8R 25 H8R H1 H1 H 0 1 N N N 20.561 22.295 18.135 -5.709 2.909 -0.828 H1 H8R 26 H8R H2 H2 H 0 1 N N N 19.971 20.999 17.041 -5.431 3.927 0.605 H2 H8R 27 H8R H3 H3 H 0 1 N N N 18.914 21.613 18.357 -4.148 2.839 0.024 H3 H8R 28 H8R H4 H4 H 0 1 N N N 21.518 20.090 18.645 -5.279 1.895 2.018 H4 H8R 29 H8R H5 H5 H 0 1 N N N 21.081 20.085 21.066 -7.760 1.963 0.241 H5 H8R 30 H8R H6 H6 H 0 1 N N N 21.362 21.731 20.404 -7.659 1.219 1.855 H6 H8R 31 H8R H7 H7 H 0 1 N N N 19.694 21.196 20.802 -7.482 2.981 1.674 H7 H8R 32 H8R H8 H8 H 0 1 N N N 20.464 18.268 18.853 -5.935 -0.303 0.993 H8 H8R 33 H8R H9 H9 H 0 1 N N N 19.103 17.907 21.891 -7.672 0.613 -2.104 H9 H8R 34 H8R H10 H10 H 0 1 N N N 18.327 19.715 17.491 -3.423 1.033 0.335 H10 H8R 35 H8R H11 H11 H 0 1 N N N 19.931 17.693 14.476 -2.225 -3.342 0.218 H11 H8R 36 H8R H12 H12 H 0 1 N N N 18.709 17.558 12.344 0.205 -3.694 0.124 H12 H8R 37 H8R H13 H13 H 0 1 N N N 16.235 17.674 16.618 -1.596 0.903 0.256 H13 H8R 38 H8R H14 H14 H 0 1 N N N 15.006 17.557 14.481 0.832 0.537 0.162 H14 H8R 39 H8R H15 H15 H 0 1 N N N 16.578 17.052 10.075 2.598 -0.025 -0.790 H15 H8R 40 H8R H16 H16 H 0 1 N N N 17.913 17.647 11.119 2.661 -0.056 0.989 H16 H8R 41 H8R H17 H17 H 0 1 N N N 17.303 19.428 9.610 4.547 -1.663 0.894 H17 H8R 42 H8R H18 H18 H 0 1 N N N 16.719 19.865 11.251 4.484 -1.633 -0.885 H18 H8R 43 H8R H19 H19 H 0 1 N N N 14.515 18.643 10.373 4.954 0.802 -0.860 H19 H8R 44 H8R H20 H20 H 0 1 N N N 15.194 19.122 8.780 5.018 0.771 0.919 H20 H8R 45 H8R H21 H21 H 0 1 N N N 15.340 21.487 9.685 6.904 -0.836 0.824 H21 H8R 46 H8R H22 H22 H 0 1 N N N 14.383 20.917 11.094 6.840 -0.805 -0.955 H22 H8R 47 H8R H23 H23 H 0 1 N N N 13.018 19.922 8.856 7.311 1.629 -0.930 H23 H8R 48 H8R H24 H24 H 0 1 N N N 13.533 21.573 8.373 7.374 1.599 0.849 H24 H8R 49 H8R H25 H25 H 0 1 N N N 12.347 21.322 11.078 9.260 -0.009 0.754 H25 H8R 50 H8R H26 H26 H 0 1 N N N 12.135 22.583 9.816 9.197 0.022 -1.025 H26 H8R 51 H8R H27 H27 H 0 1 N N N 10.528 21.284 8.648 9.667 2.456 -1.000 H27 H8R 52 H8R H28 H28 H 0 1 N N N 10.080 21.223 10.386 9.731 2.426 0.778 H28 H8R 53 H8R H29 H29 H 0 1 N N N 9.827 19.025 9.316 11.617 0.818 0.683 H29 H8R 54 H8R H30 H30 H 0 1 N N N 11.558 19.052 8.835 11.553 0.849 -1.095 H30 H8R 55 H8R H31 H31 H 0 1 N N N 11.109 18.991 10.573 12.009 2.316 -0.196 H31 H8R 56 # # 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 H8R CAI CAJ SING N N 1 H8R CAI CAH SING N N 2 H8R CAL CAK SING N N 3 H8R CAK CAJ SING N N 4 H8R CAG CAH SING N N 5 H8R CAG CAF SING N N 6 H8R CAF CAE SING N N 7 H8R CAE OAD SING N N 8 H8R OAD CAC SING N N 9 H8R CAC CAB DOUB Y N 10 H8R CAC CAN SING Y N 11 H8R CAB CAA SING Y N 12 H8R CAN CAO DOUB Y N 13 H8R CAA CAP DOUB Y N 14 H8R CAO CAP SING Y N 15 H8R CAP CAQ SING N N 16 H8R CAQ OAR DOUB N N 17 H8R CAQ N SING N N 18 H8R N CA SING N N 19 H8R CG2 CB SING N N 20 H8R CA CB SING N N 21 H8R CA C SING N N 22 H8R CB CG1 SING N N 23 H8R C O DOUB N N 24 H8R C OXT SING N N 25 H8R CG2 H1 SING N N 26 H8R CG2 H2 SING N N 27 H8R CG2 H3 SING N N 28 H8R CB H4 SING N N 29 H8R CG1 H5 SING N N 30 H8R CG1 H6 SING N N 31 H8R CG1 H7 SING N N 32 H8R CA H8 SING N N 33 H8R OXT H9 SING N N 34 H8R N H10 SING N N 35 H8R CAA H11 SING N N 36 H8R CAB H12 SING N N 37 H8R CAO H13 SING N N 38 H8R CAN H14 SING N N 39 H8R CAE H15 SING N N 40 H8R CAE H16 SING N N 41 H8R CAF H17 SING N N 42 H8R CAF H18 SING N N 43 H8R CAG H19 SING N N 44 H8R CAG H20 SING N N 45 H8R CAH H21 SING N N 46 H8R CAH H22 SING N N 47 H8R CAI H23 SING N N 48 H8R CAI H24 SING N N 49 H8R CAJ H25 SING N N 50 H8R CAJ H26 SING N N 51 H8R CAK H27 SING N N 52 H8R CAK H28 SING N N 53 H8R CAL H29 SING N N 54 H8R CAL H30 SING N N 55 H8R CAL H31 SING N N 56 # # 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 H8R InChI InChI 1.03 "InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1" H8R InChIKey InChI 1.03 JIIPBCFIUGBDHZ-SFHVURJKSA-N H8R SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O" H8R SMILES CACTVS 3.385 "CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O" H8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O" H8R SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O" # _pdbx_chem_comp_identifier.comp_id H8R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic 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 H8R "Create component" 2019-01-23 EBI H8R "Initial release" 2020-02-05 RCSB ##