data_MF1 # _chem_comp.id MF1 _chem_comp.name "[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H47 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 490.655 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MF1 _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 6OFD _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 MF1 CAA C1 C 0 1 N N N -86.045 35.638 -38.323 17.361 0.622 0.420 CAA MF1 1 MF1 CAB C2 C 0 1 N N N -86.807 36.922 -37.966 16.136 0.069 -0.310 CAB MF1 2 MF1 CAC C3 C 0 1 N N N -86.526 37.934 -39.070 14.865 0.526 0.407 CAC MF1 3 MF1 CAD C4 C 0 1 N N N -85.031 38.191 -39.040 13.639 -0.026 -0.324 CAD MF1 4 MF1 CAE C5 C 0 1 N N N -84.586 39.077 -40.199 12.368 0.432 0.394 CAE MF1 5 MF1 CAF C6 C 0 1 N N N -83.079 39.193 -40.040 11.143 -0.121 -0.337 CAF MF1 6 MF1 CAG C7 C 0 1 N N N -82.555 37.750 -39.928 9.871 0.337 0.381 CAG MF1 7 MF1 CAH C8 C 0 1 N N N -81.055 37.824 -39.765 8.646 -0.216 -0.350 CAH MF1 8 MF1 CAI C9 C 0 1 N N N -80.348 38.272 -41.030 7.375 0.242 0.368 CAI MF1 9 MF1 CAJ C10 C 0 1 N N N -78.906 38.445 -40.586 6.149 -0.311 -0.363 CAJ MF1 10 MF1 CAK C11 C 0 1 N N N -77.917 38.699 -41.712 4.878 0.147 0.355 CAK MF1 11 MF1 CAL C12 C 0 1 N N N -76.655 39.066 -40.961 3.653 -0.406 -0.376 CAL MF1 12 MF1 CAM C13 C 0 1 N N N -75.375 39.178 -41.773 2.382 0.052 0.342 CAM MF1 13 MF1 CAN C14 C 0 1 N N N -74.438 39.708 -40.704 1.156 -0.501 -0.389 CAN MF1 14 MF1 CAO C15 C 0 1 N N N -72.952 39.765 -40.994 -0.115 -0.043 0.329 CAO MF1 15 MF1 CAP C16 C 0 1 N N N -72.553 38.300 -41.040 -1.340 -0.596 -0.402 CAP MF1 16 MF1 CAQ C17 C 0 1 N N N -71.053 38.164 -41.160 -2.612 -0.138 0.315 CAQ MF1 17 MF1 CAR C18 C 0 1 N N N -70.672 36.690 -41.126 -3.837 -0.691 -0.415 CAR MF1 18 MF1 CAT C19 C 0 1 N N S -70.605 34.647 -42.119 -6.233 -0.620 -0.419 CAT MF1 19 MF1 CAU C20 C 0 1 Y N N -70.190 34.148 -43.366 -7.384 0.156 0.169 CAU MF1 20 MF1 CAV C21 C 0 1 Y N N -68.852 33.758 -43.430 -8.273 -0.461 0.995 CAV MF1 21 MF1 CAW C22 C 0 1 Y N N -68.291 33.285 -44.610 -9.342 0.240 1.548 CAW MF1 22 MF1 CAX C23 C 0 1 Y N N -69.070 33.217 -45.761 -9.530 1.561 1.278 CAX MF1 23 MF1 CAY C24 C 0 1 Y N N -70.406 33.621 -45.714 -8.633 2.231 0.430 CAY MF1 24 MF1 CAZ C25 C 0 1 Y N N -71.176 33.544 -46.872 -8.793 3.595 0.128 CAZ MF1 25 MF1 CBA C26 C 0 1 Y N N -72.509 33.945 -46.848 -7.905 4.210 -0.698 CBA MF1 26 MF1 CBB C27 C 0 1 Y N N -73.075 34.428 -45.670 -6.835 3.510 -1.252 CBB MF1 27 MF1 CBC C28 C 0 1 Y N N -72.309 34.503 -44.508 -6.648 2.189 -0.983 CBC MF1 28 MF1 CBD C29 C 0 1 Y N N -70.973 34.102 -44.523 -7.541 1.520 -0.129 CBD MF1 29 MF1 OAS O1 O 0 1 N N N -71.145 35.979 -42.255 -5.024 -0.264 0.255 OAS MF1 30 MF1 OBF O2 O 0 1 N N N -71.351 33.528 -39.797 -8.028 -2.755 -0.718 OBF MF1 31 MF1 OBG O3 O 0 1 N N N -73.195 34.299 -41.231 -5.470 -3.234 -1.094 OBG MF1 32 MF1 OBH O4 O 0 1 N N N -71.958 32.243 -41.939 -6.397 -2.773 1.209 OBH MF1 33 MF1 PBE P1 P 0 1 N N N -71.794 33.526 -41.210 -6.538 -2.406 -0.218 PBE MF1 34 MF1 H1 H1 H 0 1 N N N -86.222 34.878 -37.547 17.320 1.711 0.427 H1 MF1 35 MF1 H2 H2 H 0 1 N N N -86.398 35.260 -39.294 17.370 0.252 1.446 H2 MF1 36 MF1 H3 H3 H 0 1 N N N -84.968 35.856 -38.384 18.267 0.296 -0.091 H3 MF1 37 MF1 H4 H4 H 0 1 N N N -86.456 37.312 -36.999 16.127 0.438 -1.336 H4 MF1 38 MF1 H5 H5 H 0 1 N N N -87.886 36.716 -37.909 16.177 -1.020 -0.317 H5 MF1 39 MF1 H6 H6 H 0 1 N N N -87.077 38.867 -38.881 14.873 0.157 1.433 H6 MF1 40 MF1 H7 H7 H 0 1 N N N -86.823 37.525 -40.047 14.823 1.616 0.414 H7 MF1 41 MF1 H8 H8 H 0 1 N N N -84.503 37.228 -39.104 13.631 0.343 -1.349 H8 MF1 42 MF1 H9 H9 H 0 1 N N N -84.774 38.688 -38.093 13.681 -1.115 -0.330 H9 MF1 43 MF1 H10 H10 H 0 1 N N N -85.060 40.067 -40.134 12.377 0.062 1.420 H10 MF1 44 MF1 H11 H11 H 0 1 N N N -84.840 38.611 -41.163 12.327 1.521 0.401 H11 MF1 45 MF1 H12 H12 H 0 1 N N N -82.639 39.693 -40.915 11.134 0.248 -1.362 H12 MF1 46 MF1 H13 H13 H 0 1 N N N -82.833 39.761 -39.131 11.184 -1.210 -0.343 H13 MF1 47 MF1 H14 H14 H 0 1 N N N -83.004 37.254 -39.055 9.880 -0.033 1.406 H14 MF1 48 MF1 H15 H15 H 0 1 N N N -82.807 37.187 -40.839 9.830 1.426 0.388 H15 MF1 49 MF1 H16 H16 H 0 1 N N N -80.682 36.827 -39.488 8.637 0.153 -1.375 H16 MF1 50 MF1 H17 H17 H 0 1 N N N -80.824 38.538 -38.961 8.688 -1.305 -0.356 H17 MF1 51 MF1 H18 H18 H 0 1 N N N -80.763 39.222 -41.397 7.383 -0.128 1.393 H18 MF1 52 MF1 H19 H19 H 0 1 N N N -80.428 37.508 -41.817 7.333 1.331 0.375 H19 MF1 53 MF1 H20 H20 H 0 1 N N N -78.598 37.529 -40.060 6.141 0.058 -1.388 H20 MF1 54 MF1 H21 H21 H 0 1 N N N -78.862 39.298 -39.893 6.191 -1.400 -0.369 H21 MF1 55 MF1 H22 H22 H 0 1 N N N -78.251 39.526 -42.356 4.887 -0.223 1.380 H22 MF1 56 MF1 H23 H23 H 0 1 N N N -77.768 37.796 -42.322 4.837 1.236 0.361 H23 MF1 57 MF1 H24 H24 H 0 1 N N N -76.493 38.298 -40.190 3.644 -0.037 -1.401 H24 MF1 58 MF1 H25 H25 H 0 1 N N N -76.828 40.039 -40.478 3.694 -1.495 -0.382 H25 MF1 59 MF1 H26 H26 H 0 1 N N N -75.047 38.201 -42.157 2.390 -0.318 1.367 H26 MF1 60 MF1 H27 H27 H 0 1 N N N -75.482 39.884 -42.610 2.340 1.141 0.348 H27 MF1 61 MF1 H28 H28 H 0 1 N N N -74.761 40.734 -40.472 1.148 -0.132 -1.415 H28 MF1 62 MF1 H29 H29 H 0 1 N N N -74.569 39.072 -39.816 1.198 -1.590 -0.396 H29 MF1 63 MF1 H30 H30 H 0 1 N N N -72.414 40.296 -40.195 -0.106 -0.413 1.354 H30 MF1 64 MF1 H31 H31 H 0 1 N N N -72.756 40.258 -41.958 -0.157 1.046 0.335 H31 MF1 65 MF1 H32 H32 H 0 1 N N N -73.030 37.822 -41.908 -1.349 -0.227 -1.428 H32 MF1 66 MF1 H33 H33 H 0 1 N N N -72.889 37.804 -40.117 -1.299 -1.685 -0.409 H33 MF1 67 MF1 H34 H34 H 0 1 N N N -70.569 38.687 -40.322 -2.603 -0.508 1.341 H34 MF1 68 MF1 H35 H35 H 0 1 N N N -70.720 38.607 -42.110 -2.653 0.951 0.322 H35 MF1 69 MF1 H36 H36 H 0 1 N N N -71.100 36.236 -40.220 -3.846 -0.322 -1.441 H36 MF1 70 MF1 H37 H37 H 0 1 N N N -69.575 36.610 -41.094 -3.796 -1.780 -0.422 H37 MF1 71 MF1 H38 H38 H 0 1 N N N -69.731 34.699 -41.453 -6.140 -0.384 -1.480 H38 MF1 72 MF1 H39 H39 H 0 1 N N N -68.239 33.825 -42.543 -8.147 -1.508 1.225 H39 MF1 73 MF1 H40 H40 H 0 1 N N N -67.258 32.972 -44.634 -10.033 -0.273 2.201 H40 MF1 74 MF1 H41 H41 H 0 1 N N N -68.644 32.854 -46.685 -10.366 2.090 1.711 H41 MF1 75 MF1 H42 H42 H 0 1 N N N -70.739 33.174 -47.788 -9.618 4.150 0.549 H42 MF1 76 MF1 H43 H43 H 0 1 N N N -73.106 33.881 -47.746 -8.031 5.258 -0.928 H43 MF1 77 MF1 H44 H44 H 0 1 N N N -74.108 34.744 -45.657 -6.144 4.023 -1.905 H44 MF1 78 MF1 H45 H45 H 0 1 N N N -72.751 34.872 -43.594 -5.814 1.659 -1.419 H45 MF1 79 MF1 H46 H46 H 0 1 N N N -71.215 32.634 -39.506 -8.724 -2.291 -0.233 H46 MF1 80 MF1 H47 H47 H 0 1 N N N -73.836 33.780 -41.702 -4.562 -3.173 -0.767 H47 MF1 81 # # 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 MF1 CAZ CBA DOUB Y N 1 MF1 CAZ CAY SING Y N 2 MF1 CBA CBB SING Y N 3 MF1 CAX CAY DOUB Y N 4 MF1 CAX CAW SING Y N 5 MF1 CAY CBD SING Y N 6 MF1 CBB CBC DOUB Y N 7 MF1 CAW CAV DOUB Y N 8 MF1 CBD CBC SING Y N 9 MF1 CBD CAU DOUB Y N 10 MF1 CAV CAU SING Y N 11 MF1 CAU CAT SING N N 12 MF1 OAS CAT SING N N 13 MF1 OAS CAR SING N N 14 MF1 CAT PBE SING N N 15 MF1 OBH PBE DOUB N N 16 MF1 CAM CAL SING N N 17 MF1 CAM CAN SING N N 18 MF1 CAK CAL SING N N 19 MF1 CAK CAJ SING N N 20 MF1 OBG PBE SING N N 21 MF1 PBE OBF SING N N 22 MF1 CAQ CAR SING N N 23 MF1 CAQ CAP SING N N 24 MF1 CAP CAO SING N N 25 MF1 CAI CAJ SING N N 26 MF1 CAI CAH SING N N 27 MF1 CAO CAN SING N N 28 MF1 CAE CAF SING N N 29 MF1 CAE CAD SING N N 30 MF1 CAF CAG SING N N 31 MF1 CAG CAH SING N N 32 MF1 CAC CAD SING N N 33 MF1 CAC CAB SING N N 34 MF1 CAA CAB SING N N 35 MF1 CAA H1 SING N N 36 MF1 CAA H2 SING N N 37 MF1 CAA H3 SING N N 38 MF1 CAB H4 SING N N 39 MF1 CAB H5 SING N N 40 MF1 CAC H6 SING N N 41 MF1 CAC H7 SING N N 42 MF1 CAD H8 SING N N 43 MF1 CAD H9 SING N N 44 MF1 CAE H10 SING N N 45 MF1 CAE H11 SING N N 46 MF1 CAF H12 SING N N 47 MF1 CAF H13 SING N N 48 MF1 CAG H14 SING N N 49 MF1 CAG H15 SING N N 50 MF1 CAH H16 SING N N 51 MF1 CAH H17 SING N N 52 MF1 CAI H18 SING N N 53 MF1 CAI H19 SING N N 54 MF1 CAJ H20 SING N N 55 MF1 CAJ H21 SING N N 56 MF1 CAK H22 SING N N 57 MF1 CAK H23 SING N N 58 MF1 CAL H24 SING N N 59 MF1 CAL H25 SING N N 60 MF1 CAM H26 SING N N 61 MF1 CAM H27 SING N N 62 MF1 CAN H28 SING N N 63 MF1 CAN H29 SING N N 64 MF1 CAO H30 SING N N 65 MF1 CAO H31 SING N N 66 MF1 CAP H32 SING N N 67 MF1 CAP H33 SING N N 68 MF1 CAQ H34 SING N N 69 MF1 CAQ H35 SING N N 70 MF1 CAR H36 SING N N 71 MF1 CAR H37 SING N N 72 MF1 CAT H38 SING N N 73 MF1 CAV H39 SING N N 74 MF1 CAW H40 SING N N 75 MF1 CAX H41 SING N N 76 MF1 CAZ H42 SING N N 77 MF1 CBA H43 SING N N 78 MF1 CBB H44 SING N N 79 MF1 CBC H45 SING N N 80 MF1 OBF H46 SING N N 81 MF1 OBG H47 SING N N 82 # # 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 MF1 SMILES ACDLabs 12.01 "CCCCCCCCCCCCCCCCCCOC(P(O)(O)=O)c1cccc2c1cccc2" MF1 InChI InChI 1.03 "InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)/t29-/m0/s1" MF1 InChIKey InChI 1.03 IIAOXWLLPSQBBO-LJAQVGFWSA-N MF1 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O" MF1 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCO[CH](c1cccc2ccccc12)[P](O)(O)=O" MF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2c1cccc2)P(=O)(O)O" MF1 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCOC(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 MF1 "SYSTEMATIC NAME" ACDLabs 12.01 "[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid" MF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(~{S})-naphthalen-1-yl(octadecoxy)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 MF1 "Create component" 2019-03-29 RCSB MF1 "Initial release" 2019-09-04 RCSB ##