data_D0F # _chem_comp.id D0F _chem_comp.name "(2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _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 400.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0F _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 6K3Q _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 D0F O22 O1 O 0 1 N N N 1.038 -6.223 25.662 -1.083 -0.737 -0.291 O22 D0F 1 D0F C20 C1 C 0 1 N N N 2.062 -5.565 25.640 -1.586 0.336 -0.547 C20 D0F 2 D0F C21 C2 C 0 1 N N N 2.301 -4.646 24.474 -3.046 0.572 -0.258 C21 D0F 3 D0F C23 C3 C 0 1 N N N 1.127 -3.665 24.468 -3.656 -0.692 0.352 C23 D0F 4 D0F C24 C4 C 0 1 N N N 0.543 -3.460 23.077 -5.138 -0.453 0.646 C24 D0F 5 D0F C29 C5 C 0 1 N N N -0.236 -4.721 22.651 -5.717 -1.671 1.370 C29 D0F 6 D0F C28 C6 C 0 1 N N N -0.741 -4.628 21.203 -7.200 -1.432 1.664 C28 D0F 7 D0F C27 C7 C 0 1 N N N 0.301 -4.046 20.219 -7.952 -1.214 0.349 C27 D0F 8 D0F C26 C8 C 0 1 N N N 1.109 -2.842 20.721 -7.372 0.004 -0.374 C26 D0F 9 D0F C25 C9 C 0 1 N N N 1.674 -3.099 22.108 -5.890 -0.235 -0.668 C25 D0F 10 D0F N19 N1 N 0 1 N N N 2.979 -5.570 26.602 -0.839 1.320 -1.086 N19 D0F 11 D0F C18 C10 C 0 1 N N N 3.467 -4.384 27.302 -1.319 2.669 -1.439 C18 D0F 12 D0F C17 C11 C 0 1 N N N 4.028 -4.945 28.601 -0.053 3.561 -1.409 C17 D0F 13 D0F C16 C12 C 0 1 N N N 4.487 -6.351 28.259 1.020 2.598 -1.981 C16 D0F 14 D0F C14 C13 C 0 1 N N S 3.624 -6.806 27.093 0.591 1.229 -1.413 C14 D0F 15 D0F C13 C14 C 0 1 N N N 2.706 -7.863 27.663 1.382 0.917 -0.168 C13 D0F 16 D0F O15 O2 O 0 1 N N N 3.156 -8.982 27.739 0.813 0.783 0.894 O15 D0F 17 D0F N5 N2 N 0 1 N N N 1.459 -7.521 28.046 2.722 0.788 -0.236 N5 D0F 18 D0F C1 C15 C 0 1 N N S 0.659 -8.085 29.135 3.491 0.485 0.974 C1 D0F 19 D0F C2 C16 C 0 1 N N N -0.704 -7.422 29.220 3.797 1.765 1.708 C2 D0F 20 D0F O4 O3 O 0 1 N N N -1.729 -8.108 29.526 4.497 1.731 2.853 O4 D0F 21 D0F O3 O4 O 0 1 N N N -0.775 -6.187 28.985 3.412 2.822 1.266 O3 D0F 22 D0F C6 C17 C 0 1 N N N 1.400 -7.896 30.468 4.800 -0.206 0.586 C6 D0F 23 D0F C7 C18 C 0 1 Y N N 0.800 -8.674 31.639 4.497 -1.543 -0.038 C7 D0F 24 D0F C12 C19 C 0 1 Y N N 0.824 -10.080 31.665 4.310 -1.641 -1.405 C12 D0F 25 D0F C11 C20 C 0 1 Y N N 0.279 -10.775 32.759 4.031 -2.868 -1.977 C11 D0F 26 D0F C10 C21 C 0 1 Y N N -0.281 -10.084 33.842 3.940 -3.997 -1.184 C10 D0F 27 D0F C9 C22 C 0 1 Y N N -0.299 -8.677 33.817 4.128 -3.898 0.182 C9 D0F 28 D0F C8 C23 C 0 1 Y N N 0.244 -7.973 32.726 4.411 -2.672 0.754 C8 D0F 29 D0F H1 H1 H 0 1 N N N 2.327 -5.218 23.535 -3.149 1.400 0.444 H1 D0F 30 D0F H2 H2 H 0 1 N N N 3.251 -4.106 24.601 -3.566 0.815 -1.184 H2 D0F 31 D0F H3 H3 H 0 1 N N N 1.477 -2.695 24.850 -3.553 -1.520 -0.349 H3 D0F 32 D0F H4 H4 H 0 1 N N N 0.338 -4.056 25.127 -3.136 -0.935 1.279 H4 D0F 33 D0F H5 H5 H 0 1 N N N -0.162 -2.617 23.116 -5.246 0.429 1.277 H5 D0F 34 D0F H6 H6 H 0 1 N N N -1.100 -4.847 23.320 -5.610 -2.553 0.739 H6 D0F 35 D0F H7 H7 H 0 1 N N N 0.427 -5.594 22.740 -5.181 -1.826 2.306 H7 D0F 36 D0F H8 H8 H 0 1 N N N -1.632 -3.984 21.186 -7.612 -2.299 2.179 H8 D0F 37 D0F H9 H9 H 0 1 N N N -1.013 -5.639 20.864 -7.307 -0.549 2.294 H9 D0F 38 D0F H10 H10 H 0 1 N N N -0.234 -3.735 19.309 -7.844 -2.096 -0.282 H10 D0F 39 D0F H11 H11 H 0 1 N N N 1.012 -4.847 19.971 -9.008 -1.043 0.559 H11 D0F 40 D0F H12 H12 H 0 1 N N N 1.939 -2.652 20.025 -7.908 0.159 -1.310 H12 D0F 41 D0F H13 H13 H 0 1 N N N 0.453 -1.960 20.759 -7.480 0.886 0.257 H13 D0F 42 D0F H14 H14 H 0 1 N N N 2.392 -3.931 22.060 -5.477 0.632 -1.183 H14 D0F 43 D0F H15 H15 H 0 1 N N N 2.185 -2.193 22.466 -5.782 -1.117 -1.299 H15 D0F 44 D0F H16 H16 H 0 1 N N N 4.252 -3.879 26.720 -1.758 2.666 -2.437 H16 D0F 45 D0F H17 H17 H 0 1 N N N 2.646 -3.679 27.500 -2.046 3.017 -0.705 H17 D0F 46 D0F H18 H18 H 0 1 N N N 4.875 -4.337 28.950 -0.176 4.434 -2.050 H18 D0F 47 D0F H19 H19 H 0 1 N N N 3.250 -4.971 29.378 0.191 3.858 -0.390 H19 D0F 48 D0F H20 H20 H 0 1 N N N 4.346 -7.019 29.122 0.992 2.592 -3.071 H20 D0F 49 D0F H21 H21 H 0 1 N N N 5.548 -6.346 27.969 2.013 2.870 -1.624 H21 D0F 50 D0F H22 H22 H 0 1 N N N 4.259 -7.244 26.309 0.752 0.450 -2.158 H22 D0F 51 D0F H23 H23 H 0 1 N N N 1.026 -6.789 27.520 3.177 0.895 -1.086 H23 D0F 52 D0F H24 H24 H 0 1 N N N 0.517 -9.162 28.965 2.909 -0.174 1.618 H24 D0F 53 D0F H25 H25 H 0 1 N N N -2.494 -7.546 29.540 4.668 2.578 3.288 H25 D0F 54 D0F H26 H26 H 0 1 N N N 2.441 -8.226 30.333 5.341 0.415 -0.128 H26 D0F 55 D0F H27 H27 H 0 1 N N N 1.384 -6.826 30.722 5.412 -0.351 1.477 H27 D0F 56 D0F H28 H28 H 0 1 N N N 1.262 -10.627 30.843 4.381 -0.760 -2.024 H28 D0F 57 D0F H29 H29 H 0 1 N N N 0.292 -11.855 32.765 3.885 -2.945 -3.045 H29 D0F 58 D0F H30 H30 H 0 1 N N N -0.692 -10.623 34.683 3.723 -4.955 -1.632 H30 D0F 59 D0F H31 H31 H 0 1 N N N -0.733 -8.133 34.642 4.056 -4.780 0.802 H31 D0F 60 D0F H32 H32 H 0 1 N N N 0.234 -6.893 32.723 4.561 -2.596 1.821 H32 D0F 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 D0F C27 C26 SING N N 1 D0F C27 C28 SING N N 2 D0F C26 C25 SING N N 3 D0F C28 C29 SING N N 4 D0F C25 C24 SING N N 5 D0F C29 C24 SING N N 6 D0F C24 C23 SING N N 7 D0F C23 C21 SING N N 8 D0F C21 C20 SING N N 9 D0F C20 O22 DOUB N N 10 D0F C20 N19 SING N N 11 D0F N19 C14 SING N N 12 D0F N19 C18 SING N N 13 D0F C14 C13 SING N N 14 D0F C14 C16 SING N N 15 D0F C18 C17 SING N N 16 D0F C13 O15 DOUB N N 17 D0F C13 N5 SING N N 18 D0F N5 C1 SING N N 19 D0F C16 C17 SING N N 20 D0F O3 C2 DOUB N N 21 D0F C1 C2 SING N N 22 D0F C1 C6 SING N N 23 D0F C2 O4 SING N N 24 D0F C6 C7 SING N N 25 D0F C7 C12 DOUB Y N 26 D0F C7 C8 SING Y N 27 D0F C12 C11 SING Y N 28 D0F C8 C9 DOUB Y N 29 D0F C11 C10 DOUB Y N 30 D0F C9 C10 SING Y N 31 D0F C21 H1 SING N N 32 D0F C21 H2 SING N N 33 D0F C23 H3 SING N N 34 D0F C23 H4 SING N N 35 D0F C24 H5 SING N N 36 D0F C29 H6 SING N N 37 D0F C29 H7 SING N N 38 D0F C28 H8 SING N N 39 D0F C28 H9 SING N N 40 D0F C27 H10 SING N N 41 D0F C27 H11 SING N N 42 D0F C26 H12 SING N N 43 D0F C26 H13 SING N N 44 D0F C25 H14 SING N N 45 D0F C25 H15 SING N N 46 D0F C18 H16 SING N N 47 D0F C18 H17 SING N N 48 D0F C17 H18 SING N N 49 D0F C17 H19 SING N N 50 D0F C16 H20 SING N N 51 D0F C16 H21 SING N N 52 D0F C14 H22 SING N N 53 D0F N5 H23 SING N N 54 D0F C1 H24 SING N N 55 D0F O4 H25 SING N N 56 D0F C6 H26 SING N N 57 D0F C6 H27 SING N N 58 D0F C12 H28 SING N N 59 D0F C11 H29 SING N N 60 D0F C10 H30 SING N N 61 D0F C9 H31 SING N N 62 D0F C8 H32 SING N N 63 # # 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 D0F InChI InChI 1.03 "InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1" D0F InChIKey InChI 1.03 FYUKGHZWIUVSTO-PMACEKPBSA-N D0F SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3" D0F SMILES CACTVS 3.385 "OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3" D0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3" D0F SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)CCC3CCCCC3" # _pdbx_chem_comp_identifier.comp_id D0F _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic 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 D0F "Create component" 2019-05-29 PDBJ D0F "Initial release" 2020-05-27 RCSB D0F "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D0F _pdbx_chem_comp_synonyms.name "N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##