data_R77 # _chem_comp.id R77 _chem_comp.name "[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-13 _chem_comp.pdbx_modified_date 2015-03-27 _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 329.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R77 _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 4Y6P _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 R77 O6 O1 O 0 1 N N N -1.890 15.369 22.012 0.461 2.519 -0.695 O6 R77 1 R77 P4 P1 P 0 1 N N N -0.805 15.887 21.072 1.835 2.157 0.062 P4 R77 2 R77 O5 O2 O 0 1 N N N -1.143 15.741 19.611 2.928 2.039 -0.929 O5 R77 3 R77 O7 O3 O 0 1 N N N -0.372 17.286 21.398 2.190 3.322 1.115 O7 R77 4 R77 C1 C1 C 0 1 N N N 0.627 14.833 21.412 1.643 0.575 0.947 C1 R77 5 R77 C2 C2 C 0 1 N N R 0.719 13.582 20.543 1.391 -0.546 -0.063 C2 R77 6 R77 C3 C3 C 0 1 N N N 2.084 12.942 20.755 2.411 -1.666 0.153 C3 R77 7 R77 C8 C4 C 0 1 N N N 3.201 13.693 20.061 3.789 -1.163 -0.189 C8 R77 8 R77 N9 N1 N 0 1 N N N 3.667 13.237 18.898 4.868 -1.932 0.059 N9 R77 9 R77 O10 O4 O 0 1 N N N 4.620 14.034 18.235 4.706 -3.212 0.642 O10 R77 10 R77 C11 C5 C 0 1 N N N 3.277 11.987 18.258 6.208 -1.442 -0.273 C11 R77 11 R77 O12 O5 O 0 1 N N N 3.673 14.677 20.594 3.928 -0.066 -0.688 O12 R77 12 R77 C13 C6 C 0 1 N N N -0.344 12.574 20.966 -0.023 -1.099 0.132 C13 R77 13 R77 C14 C7 C 0 1 N N N -0.381 11.348 20.055 -1.046 -0.013 -0.205 C14 R77 14 R77 C15 C8 C 0 1 N N N -1.131 11.633 18.755 -2.459 -0.566 -0.010 C15 R77 15 R77 C16 C9 C 0 1 N N N -1.075 10.464 17.762 -3.483 0.520 -0.347 C16 R77 16 R77 C17 C10 C 0 1 Y N N 0.194 10.376 16.924 -4.875 -0.024 -0.155 C17 R77 17 R77 C19 C11 C 0 1 Y N N 0.478 11.292 15.916 -5.525 -0.646 -1.204 C19 R77 18 R77 C21 C12 C 0 1 Y N N 1.644 11.170 15.159 -6.800 -1.150 -1.027 C21 R77 19 R77 C22 C13 C 0 1 Y N N 2.522 10.117 15.386 -7.424 -1.033 0.201 C22 R77 20 R77 C20 C14 C 0 1 Y N N 2.227 9.187 16.377 -6.774 -0.412 1.251 C20 R77 21 R77 C18 C15 C 0 1 Y N N 1.070 9.324 17.135 -5.499 0.093 1.073 C18 R77 22 R77 H1 H1 H 0 1 N N N -2.617 15.032 21.502 -0.300 2.612 -0.105 H1 R77 23 R77 H2 H2 H 0 1 N N N -0.395 17.817 20.610 2.306 4.194 0.714 H2 R77 24 R77 H3 H3 H 0 1 N N N 0.577 14.516 22.464 2.553 0.361 1.508 H3 R77 25 R77 H4 H4 H 0 1 N N N 1.537 15.429 21.251 0.800 0.643 1.634 H4 R77 26 R77 H5 H5 H 0 1 N N N 0.587 13.848 19.484 1.491 -0.154 -1.074 H5 R77 27 R77 H6 H6 H 0 1 N N N 2.055 11.915 20.362 2.388 -1.982 1.196 H6 R77 28 R77 H7 H7 H 0 1 N N N 2.296 12.916 21.834 2.163 -2.512 -0.488 H7 R77 29 R77 H8 H8 H 0 1 N N N 4.831 14.788 18.772 5.536 -3.688 0.782 H8 R77 30 R77 H9 H9 H 0 1 N N N 2.532 11.472 18.882 6.134 -0.446 -0.709 H9 R77 31 R77 H10 H10 H 0 1 N N N 2.843 12.201 17.270 6.814 -1.398 0.632 H10 R77 32 R77 H11 H11 H 0 1 N N N 4.162 11.345 18.138 6.674 -2.119 -0.990 H11 R77 33 R77 H12 H12 H 0 1 N N N -1.328 13.065 20.937 -0.172 -1.956 -0.525 H12 R77 34 R77 H13 H13 H 0 1 N N N -0.129 12.244 21.993 -0.151 -1.410 1.169 H13 R77 35 R77 H14 H14 H 0 1 N N N -0.885 10.526 20.584 -0.897 0.843 0.453 H14 R77 36 R77 H15 H15 H 0 1 N N N 0.651 11.052 19.814 -0.918 0.298 -1.241 H15 R77 37 R77 H16 H16 H 0 1 N N N -0.684 12.519 18.279 -2.608 -1.422 -0.667 H16 R77 38 R77 H17 H17 H 0 1 N N N -2.185 11.838 18.996 -2.588 -0.877 1.027 H17 R77 39 R77 H18 H18 H 0 1 N N N -1.929 10.562 17.075 -3.334 1.377 0.311 H18 R77 40 R77 H19 H19 H 0 1 N N N -1.169 9.529 18.334 -3.354 0.832 -1.383 H19 R77 41 R77 H20 H20 H 0 1 N N N -0.208 12.102 15.718 -5.037 -0.737 -2.164 H20 R77 42 R77 H21 H21 H 0 1 N N N 1.865 11.898 14.392 -7.308 -1.634 -1.847 H21 R77 43 R77 H22 H22 H 0 1 N N N 3.424 10.022 14.799 -8.421 -1.426 0.339 H22 R77 44 R77 H23 H23 H 0 1 N N N 2.896 8.359 16.558 -7.262 -0.321 2.210 H23 R77 45 R77 H24 H24 H 0 1 N N N 0.850 8.597 17.903 -4.990 0.574 1.894 H24 R77 46 # 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 R77 C21 C22 DOUB Y N 1 R77 C21 C19 SING Y N 2 R77 C22 C20 SING Y N 3 R77 C19 C17 DOUB Y N 4 R77 C20 C18 DOUB Y N 5 R77 C17 C18 SING Y N 6 R77 C17 C16 SING N N 7 R77 C16 C15 SING N N 8 R77 O10 N9 SING N N 9 R77 C11 N9 SING N N 10 R77 C15 C14 SING N N 11 R77 N9 C8 SING N N 12 R77 O5 P4 DOUB N N 13 R77 C14 C13 SING N N 14 R77 C8 O12 DOUB N N 15 R77 C8 C3 SING N N 16 R77 C2 C3 SING N N 17 R77 C2 C13 SING N N 18 R77 C2 C1 SING N N 19 R77 P4 O7 SING N N 20 R77 P4 C1 SING N N 21 R77 P4 O6 SING N N 22 R77 O6 H1 SING N N 23 R77 O7 H2 SING N N 24 R77 C1 H3 SING N N 25 R77 C1 H4 SING N N 26 R77 C2 H5 SING N N 27 R77 C3 H6 SING N N 28 R77 C3 H7 SING N N 29 R77 O10 H8 SING N N 30 R77 C11 H9 SING N N 31 R77 C11 H10 SING N N 32 R77 C11 H11 SING N N 33 R77 C13 H12 SING N N 34 R77 C13 H13 SING N N 35 R77 C14 H14 SING N N 36 R77 C14 H15 SING N N 37 R77 C15 H16 SING N N 38 R77 C15 H17 SING N N 39 R77 C16 H18 SING N N 40 R77 C16 H19 SING N N 41 R77 C19 H20 SING N N 42 R77 C21 H21 SING N N 43 R77 C22 H22 SING N N 44 R77 C20 H23 SING N N 45 R77 C18 H24 SING N N 46 # 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 R77 SMILES ACDLabs 12.01 "O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1ccccc1" R77 InChI InChI 1.03 "InChI=1S/C15H24NO5P/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21)/t14-/m1/s1" R77 InChIKey InChI 1.03 FWCPRMVLUHPTMF-CQSZACIVSA-N R77 SMILES_CANONICAL CACTVS 3.385 "CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O)=O" R77 SMILES CACTVS 3.385 "CN(O)C(=O)C[CH](CCCCc1ccccc1)C[P](O)(O)=O" R77 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C(=O)C[C@@H](CCCCc1ccccc1)CP(=O)(O)O)O" R77 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C(=O)CC(CCCCc1ccccc1)CP(=O)(O)O)O" # 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 R77 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid" R77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]-6-phenyl-hexyl]phosphonic 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 R77 "Create component" 2015-02-13 EBI R77 "Initial release" 2015-04-01 RCSB #