data_DC0 # _chem_comp.id DC0 _chem_comp.name "N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-09 _chem_comp.pdbx_modified_date 2023-11-03 _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 264.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DC0 _chem_comp.pdbx_model_coordinates_details "not provided" _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 1K2C _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DC0 N N N 0 1 N N N Y Y N 20.395 32.846 16.571 -1.707 1.403 0.713 N DC0 1 DC0 CA C1 C 0 1 N N S Y N N 21.542 32.294 15.873 -2.170 0.105 0.205 C1 DC0 2 DC0 C2 C2 C 0 1 N N N Y N N 21.395 30.903 15.249 -1.011 -0.613 -0.490 C2 DC0 3 DC0 C3 C3 C 0 1 N N N N N N 22.810 32.476 16.719 -3.307 0.324 -0.794 C3 DC0 4 DC0 C4 C4 C 0 1 N N N N N N 23.084 33.989 16.819 -4.512 0.928 -0.071 C4 DC0 5 DC0 C5 C5 C 0 1 N N N N N N 23.855 34.341 18.047 -5.604 1.262 -1.090 C5 DC0 6 DC0 C6 C6 C 0 1 N N N N N N 23.756 34.521 15.578 -5.055 -0.080 0.945 C6 DC0 7 DC0 N2 N2 N 0 1 N N N Y N N 20.302 30.721 14.520 0.126 -0.716 0.434 N2 DC0 8 DC0 C7 C7 C 0 1 N N S Y N N 20.092 29.477 13.799 1.260 -1.401 -0.201 C7 DC0 9 DC0 C C C 0 1 N N N Y N Y 21.181 29.506 12.715 1.091 -2.892 -0.057 C DC0 10 DC0 O O O 0 1 N N N Y N Y 21.416 30.545 12.085 0.125 -3.338 0.515 O DC0 11 DC0 C9 C9 C 0 1 N N N N N N 18.711 29.451 13.121 2.562 -0.968 0.477 C9 DC0 12 DC0 C10 C10 C 0 1 Y N N N N N 18.562 28.357 12.093 2.793 0.500 0.229 C10 DC0 13 DC0 C11 C11 C 0 1 Y N N N N N 18.862 27.035 12.414 2.292 1.438 1.112 C11 DC0 14 DC0 C12 C12 C 0 1 Y N N N N N 18.185 28.653 10.795 3.511 0.909 -0.880 C12 DC0 15 DC0 C13 C13 C 0 1 Y N N N N N 18.796 26.018 11.460 2.504 2.784 0.884 C13 DC0 16 DC0 C14 C14 C 0 1 Y N N N N N 18.112 27.642 9.828 3.724 2.256 -1.107 C14 DC0 17 DC0 C15 C15 C 0 1 Y N N N N N 18.424 26.317 10.170 3.218 3.194 -0.227 C15 DC0 18 DC0 OXT OXT O 0 1 N Y N Y N Y 21.845 28.374 12.521 2.013 -3.724 -0.565 OXT DC0 19 DC0 H H H 0 1 N N N Y Y N 20.625 33.752 16.927 -1.370 1.986 -0.038 H DC0 20 DC0 HA H1 H 0 1 N N N Y N N 21.630 32.895 14.956 -2.528 -0.504 1.036 H1 DC0 21 DC0 H3 H3 H 0 1 N N N Y N N 22.263 30.740 14.593 -1.329 -1.612 -0.789 H3 DC0 22 DC0 H4 H4 H 0 1 N N N Y N N 21.372 30.171 16.070 -0.711 -0.048 -1.373 H4 DC0 23 DC0 H5 H5 H 0 1 N N N N N N 22.661 32.050 17.722 -2.976 1.004 -1.579 H5 DC0 24 DC0 H6 H6 H 0 1 N N N N N N 23.661 31.967 16.242 -3.590 -0.631 -1.238 H6 DC0 25 DC0 H7 H7 H 0 1 N N N N N N 22.103 34.481 16.900 -4.207 1.837 0.446 H7 DC0 26 DC0 H8 H8 H 0 1 N N N N N N 24.026 35.427 18.075 -5.909 0.352 -1.607 H8 DC0 27 DC0 H9 H9 H 0 1 N N N N N N 23.285 34.037 18.937 -6.462 1.692 -0.575 H9 DC0 28 DC0 H10 H10 H 0 1 N N N N N N 24.823 33.818 18.035 -5.217 1.979 -1.814 H10 DC0 29 DC0 H11 H11 H 0 1 N N N N N N 23.933 35.601 15.691 -4.277 -0.318 1.671 H11 DC0 30 DC0 H12 H12 H 0 1 N N N N N N 24.717 34.005 15.432 -5.913 0.350 1.460 H12 DC0 31 DC0 H13 H13 H 0 1 N N N N N N 23.109 34.345 14.706 -5.360 -0.989 0.428 H13 DC0 32 DC0 H14 H14 H 0 1 N N N Y N N 19.533 30.804 15.154 0.398 0.193 0.776 H14 DC0 33 DC0 H15 H15 H 0 1 N N N Y N N 20.137 28.601 14.463 1.297 -1.140 -1.258 H15 DC0 34 DC0 H16 H16 H 0 1 N N N N N N 17.951 29.294 13.900 2.490 -1.149 1.550 H16 DC0 35 DC0 H17 H17 H 0 1 N N N N N N 18.560 30.417 12.617 3.393 -1.542 0.067 H17 DC0 36 DC0 H18 H18 H 0 1 N N N N N N 19.153 26.791 13.425 1.735 1.118 1.980 H18 DC0 37 DC0 H19 H19 H 0 1 N N N N N N 17.945 29.671 10.525 3.907 0.176 -1.567 H19 DC0 38 DC0 H20 H20 H 0 1 N N N N N N 19.036 25.001 11.734 2.112 3.517 1.574 H20 DC0 39 DC0 H21 H21 H 0 1 N N N N N N 17.815 27.883 8.818 4.285 2.575 -1.973 H21 DC0 40 DC0 H22 H22 H 0 1 N N N N N N 18.372 25.537 9.425 3.384 4.246 -0.405 H22 DC0 41 DC0 HXT HXT H 0 1 N Y N Y N Y 22.500 28.502 11.845 1.861 -4.672 -0.449 HXT DC0 42 DC0 H2 H2 H 0 1 N Y N Y Y N 19.625 32.923 15.938 -2.437 1.869 1.232 H2 DC0 43 # 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 DC0 N CA SING N N 1 DC0 N H SING N N 2 DC0 CA C2 SING N N 3 DC0 CA C3 SING N N 4 DC0 CA HA SING N N 5 DC0 C2 H3 SING N N 6 DC0 C2 H4 SING N N 7 DC0 C2 N2 SING N N 8 DC0 C3 C4 SING N N 9 DC0 C3 H5 SING N N 10 DC0 C3 H6 SING N N 11 DC0 C4 C5 SING N N 12 DC0 C4 C6 SING N N 13 DC0 C4 H7 SING N N 14 DC0 C5 H8 SING N N 15 DC0 C5 H9 SING N N 16 DC0 C5 H10 SING N N 17 DC0 C6 H11 SING N N 18 DC0 C6 H12 SING N N 19 DC0 C6 H13 SING N N 20 DC0 N2 C7 SING N N 21 DC0 N2 H14 SING N N 22 DC0 C7 C SING N N 23 DC0 C7 C9 SING N N 24 DC0 C7 H15 SING N N 25 DC0 C O DOUB N N 26 DC0 C OXT SING N N 27 DC0 C9 C10 SING N N 28 DC0 C9 H16 SING N N 29 DC0 C9 H17 SING N N 30 DC0 C10 C11 DOUB Y N 31 DC0 C10 C12 SING Y N 32 DC0 C11 C13 SING Y N 33 DC0 C11 H18 SING N N 34 DC0 C12 C14 DOUB Y N 35 DC0 C12 H19 SING N N 36 DC0 C13 C15 DOUB Y N 37 DC0 C13 H20 SING N N 38 DC0 C14 C15 SING Y N 39 DC0 C14 H21 SING N N 40 DC0 C15 H22 SING N N 41 DC0 OXT HXT SING N N 42 DC0 N H2 SING N N 43 # 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 DC0 SMILES ACDLabs 12.01 "O=C(O)C(NCC(N)CC(C)C)Cc1ccccc1" DC0 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N)CN[C@@H](Cc1ccccc1)C(O)=O" DC0 SMILES CACTVS 3.370 "CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O" DC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N" DC0 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N" DC0 InChI InChI 1.03 "InChI=1S/C15H24N2O2/c1-11(2)8-13(16)10-17-14(15(18)19)9-12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10,16H2,1-2H3,(H,18,19)/t13-,14-/m0/s1" DC0 InChIKey InChI 1.03 ZTDJCNPVROYUSY-KBPBESRZSA-N # 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 DC0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine" DC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[(2S)-2-azanyl-4-methyl-pentyl]amino]-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 DC0 "Create component" 2010-10-09 RCSB DC0 "Modify aromatic_flag" 2011-06-04 RCSB DC0 "Modify descriptor" 2011-06-04 RCSB DC0 "Modify backbone" 2023-11-03 PDBE #