data_MFJ # _chem_comp.id MFJ _chem_comp.name "[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-29 _chem_comp.pdbx_modified_date 2019-08-30 _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 400.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFJ _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 6OF5 _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 MFJ CAE C1 C 0 1 Y N N -73.680 34.335 -45.701 4.503 3.677 -1.024 CAE MFJ 1 MFJ CAF C2 C 0 1 Y N N -74.167 34.012 -44.445 3.214 3.200 -1.252 CAF MFJ 2 MFJ CAG C3 C 0 1 Y N N -69.143 33.738 -44.150 5.775 -0.592 0.718 CAG MFJ 3 MFJ CAH C4 C 0 1 Y N N -69.606 33.437 -42.896 4.486 -1.069 0.490 CAH MFJ 4 MFJ CAI C5 C 0 1 Y N N -72.311 34.345 -45.920 5.462 2.876 -0.484 CAI MFJ 5 MFJ CAJ C6 C 0 1 Y N N -70.090 34.053 -45.086 6.113 0.689 0.408 CAJ MFJ 6 MFJ CAK C7 C 0 1 Y N N -73.314 33.709 -43.401 2.874 1.920 -0.937 CAK MFJ 7 MFJ CAQ C8 C 0 1 N N N -68.949 32.729 -47.528 -8.774 -2.308 0.106 CAQ MFJ 8 MFJ CAR C9 C 0 1 N N N -67.725 33.595 -47.589 -8.518 -1.130 -0.836 CAR MFJ 9 MFJ CAS C10 C 0 1 N N N -67.542 34.847 -46.791 -7.083 -0.633 -0.654 CAS MFJ 10 MFJ CAT C11 C 0 1 N N N -68.458 36.019 -47.034 -6.831 0.527 -1.582 CAT MFJ 11 MFJ CAU C12 C 0 1 N N N -68.717 37.018 -45.925 -6.350 1.651 -1.111 CAU MFJ 12 MFJ CAV C13 C 0 1 N N N -68.048 36.865 -44.583 -5.859 1.722 0.313 CAV MFJ 13 MFJ CAW C14 C 0 1 N N N -68.933 36.857 -43.357 -4.417 2.231 0.330 CAW MFJ 14 MFJ CAX C15 C 0 1 N N N -69.408 38.196 -42.880 -3.926 2.302 1.753 CAX MFJ 15 MFJ CAY C16 C 0 1 N N N -70.352 38.371 -41.720 -2.826 1.648 2.110 CAY MFJ 16 MFJ CAZ C17 C 0 1 N N N -70.930 37.214 -40.969 -2.008 0.973 1.090 CAZ MFJ 17 MFJ CBA C18 C 0 1 N N N -71.834 36.231 -41.620 -0.973 0.226 1.457 CBA MFJ 18 MFJ CBB C19 C 0 1 N N N -72.332 35.079 -40.793 -0.135 -0.466 0.413 CBB MFJ 19 MFJ CBD C20 C 0 1 Y N N -70.938 33.378 -42.577 3.524 -0.264 -0.039 CBD MFJ 20 MFJ CBE C21 C 0 1 Y N N -71.458 34.022 -44.846 5.150 1.546 -0.151 CBE MFJ 21 MFJ CBF C22 C 0 1 Y N N -71.906 33.694 -43.612 3.836 1.064 -0.372 CBF MFJ 22 MFJ CBG C23 C 0 1 N N R -71.300 32.990 -41.168 2.136 -0.800 -0.278 CBG MFJ 23 MFJ OAB O1 O 0 1 N N N -68.718 32.023 -40.853 2.345 -3.044 1.216 OAB MFJ 24 MFJ OAC O2 O 0 1 N N N -70.074 32.247 -38.931 0.772 -3.205 -0.752 OAC MFJ 25 MFJ OAD O3 O 0 1 N N N -70.346 30.320 -40.281 3.381 -3.182 -1.082 OAD MFJ 26 MFJ OBC O4 O 0 1 N N N -71.461 34.098 -40.397 1.250 -0.288 0.719 OBC MFJ 27 MFJ PBH P1 P 0 1 N N N -70.099 31.871 -40.359 2.163 -2.620 -0.191 PBH MFJ 28 MFJ H1 H1 H 0 1 N N N -74.361 34.577 -46.503 4.746 4.697 -1.283 H1 MFJ 29 MFJ H2 H2 H 0 1 N N N -75.234 33.997 -44.279 2.473 3.855 -1.685 H2 MFJ 30 MFJ H3 H3 H 0 1 N N N -68.089 33.727 -44.386 6.520 -1.252 1.139 H3 MFJ 31 MFJ H4 H4 H 0 1 N N N -68.884 33.236 -42.118 4.246 -2.093 0.737 H4 MFJ 32 MFJ H5 H5 H 0 1 N N N -71.908 34.594 -46.890 6.457 3.259 -0.313 H5 MFJ 33 MFJ H6 H6 H 0 1 N N N -69.754 34.343 -46.070 7.116 1.046 0.590 H6 MFJ 34 MFJ H7 H7 H 0 1 N N N -73.716 33.483 -42.424 1.871 1.564 -1.118 H7 MFJ 35 MFJ H8 H8 H 0 1 N N N -68.828 31.874 -48.210 -8.078 -3.115 -0.124 H8 MFJ 36 MFJ H9 H9 H 0 1 N N N -69.087 32.361 -46.500 -8.628 -1.986 1.138 H9 MFJ 37 MFJ H10 H10 H 0 1 N N N -69.829 33.316 -47.829 -9.796 -2.662 -0.023 H10 MFJ 38 MFJ H11 H11 H 0 1 N N N -66.884 32.941 -47.314 -8.664 -1.451 -1.867 H11 MFJ 39 MFJ H12 H12 H 0 1 N N N -67.626 33.896 -48.642 -9.214 -0.323 -0.605 H12 MFJ 40 MFJ H13 H13 H 0 1 N N N -67.649 34.571 -45.732 -6.937 -0.312 0.377 H13 MFJ 41 MFJ H14 H14 H 0 1 N N N -66.516 35.198 -46.976 -6.387 -1.440 -0.885 H14 MFJ 42 MFJ H15 H15 H 0 1 N N N -68.929 36.146 -47.997 -7.048 0.433 -2.636 H15 MFJ 43 MFJ H16 H16 H 0 1 N N N -69.387 37.847 -46.097 -6.305 2.526 -1.742 H16 MFJ 44 MFJ H17 H17 H 0 1 N N N -67.496 35.914 -44.597 -6.492 2.404 0.881 H17 MFJ 45 MFJ H18 H18 H 0 1 N N N -67.339 37.699 -44.472 -5.900 0.729 0.761 H18 MFJ 46 MFJ H19 H19 H 0 1 N N N -69.820 36.248 -43.586 -3.784 1.549 -0.239 H19 MFJ 47 MFJ H20 H20 H 0 1 N N N -68.368 36.389 -42.537 -4.376 3.224 -0.119 H20 MFJ 48 MFJ H21 H21 H 0 1 N N N -69.056 39.079 -43.393 -4.469 2.885 2.483 H21 MFJ 49 MFJ H22 H22 H 0 1 N N N -70.623 39.372 -41.418 -2.533 1.612 3.149 H22 MFJ 50 MFJ H23 H23 H 0 1 N N N -70.684 37.090 -39.925 -2.249 1.086 0.044 H23 MFJ 51 MFJ H24 H24 H 0 1 N N N -72.124 36.341 -42.655 -0.732 0.113 2.504 H24 MFJ 52 MFJ H25 H25 H 0 1 N N N -72.766 35.508 -39.878 -0.371 -1.530 0.403 H25 MFJ 53 MFJ H26 H26 H 0 1 N N N -73.123 34.586 -41.377 -0.348 -0.037 -0.566 H26 MFJ 54 MFJ H27 H27 H 0 1 N N N -72.238 32.416 -41.203 1.791 -0.488 -1.265 H27 MFJ 55 MFJ H28 H28 H 0 1 N N N -69.190 32.491 -38.683 -0.006 -2.910 -0.260 H28 MFJ 56 MFJ H29 H29 H 0 1 N N N -69.565 29.860 -40.564 4.251 -2.870 -0.800 H29 MFJ 57 # # 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 MFJ CAR CAQ SING N N 1 MFJ CAR CAS SING N N 2 MFJ CAT CAS SING N N 3 MFJ CAT CAU DOUB N Z 4 MFJ CAU CAV SING N N 5 MFJ CAI CAE DOUB Y N 6 MFJ CAI CBE SING Y N 7 MFJ CAE CAF SING Y N 8 MFJ CAJ CBE DOUB Y N 9 MFJ CAJ CAG SING Y N 10 MFJ CBE CBF SING Y N 11 MFJ CAV CAW SING N N 12 MFJ CAF CAK DOUB Y N 13 MFJ CAG CAH DOUB Y N 14 MFJ CBF CAK SING Y N 15 MFJ CBF CBD DOUB Y N 16 MFJ CAW CAX SING N N 17 MFJ CAH CBD SING Y N 18 MFJ CAX CAY DOUB N Z 19 MFJ CBD CBG SING N N 20 MFJ CAY CAZ SING N N 21 MFJ CBA CAZ DOUB N E 22 MFJ CBA CBB SING N N 23 MFJ CBG OBC SING N N 24 MFJ CBG PBH SING N N 25 MFJ OAB PBH DOUB N N 26 MFJ CBB OBC SING N N 27 MFJ PBH OAD SING N N 28 MFJ PBH OAC SING N N 29 MFJ CAE H1 SING N N 30 MFJ CAF H2 SING N N 31 MFJ CAG H3 SING N N 32 MFJ CAH H4 SING N N 33 MFJ CAI H5 SING N N 34 MFJ CAJ H6 SING N N 35 MFJ CAK H7 SING N N 36 MFJ CAQ H8 SING N N 37 MFJ CAQ H9 SING N N 38 MFJ CAQ H10 SING N N 39 MFJ CAR H11 SING N N 40 MFJ CAR H12 SING N N 41 MFJ CAS H13 SING N N 42 MFJ CAS H14 SING N N 43 MFJ CAT H15 SING N N 44 MFJ CAU H16 SING N N 45 MFJ CAV H17 SING N N 46 MFJ CAV H18 SING N N 47 MFJ CAW H19 SING N N 48 MFJ CAW H20 SING N N 49 MFJ CAX H21 SING N N 50 MFJ CAY H22 SING N N 51 MFJ CAZ H23 SING N N 52 MFJ CBA H24 SING N N 53 MFJ CBB H25 SING N N 54 MFJ CBB H26 SING N N 55 MFJ CBG H27 SING N N 56 MFJ OAC H28 SING N N 57 MFJ OAD H29 SING N N 58 # # 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 MFJ SMILES ACDLabs 12.01 "c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=C\CCC)P(=O)(O)O" MFJ InChI InChI 1.03 "InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1" MFJ InChIKey InChI 1.03 NQBCLJOVYMZXNE-MNTXUOLASA-N MFJ SMILES_CANONICAL CACTVS 3.385 "CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O" MFJ SMILES CACTVS 3.385 "CCCC=CCCC=CC=CCO[CH](c1cccc2ccccc12)[P](O)(O)=O" MFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c1cccc2)P(=O)(O)O" MFJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=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 MFJ "SYSTEMATIC NAME" ACDLabs 12.01 "[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid" MFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(~{R})-[(2~{E},4~{Z},8~{Z})-dodeca-2,4,8-trienoxy]-naphthalen-1-yl-methyl]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 MFJ "Create component" 2019-03-29 RCSB MFJ "Initial release" 2019-09-04 RCSB ##