data_HFP # _chem_comp.id HFP _chem_comp.name "ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H33 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 308.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HFP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QBQ _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 HFP P P P 0 1 N N N 197.766 126.093 32.632 -0.845 -0.253 -5.341 P HFP 1 HFP O1P O1P O 0 1 N N N 198.940 126.952 32.626 -1.090 -1.704 -5.183 O1P HFP 2 HFP O2P O2P O 0 1 N N N 198.085 124.646 33.135 -2.219 0.481 -5.747 O2P HFP 3 HFP O3P O3P O 0 1 N N N 196.626 126.679 33.489 0.251 -0.016 -6.495 O3P HFP 4 HFP C1 C1 C 0 1 N N S 197.153 125.963 30.905 -0.231 0.434 -3.768 C1 HFP 5 HFP O1 O1 O 0 1 N N N 197.357 127.221 30.233 0.004 1.835 -3.920 O1 HFP 6 HFP C2 C2 C 0 1 N N N 195.674 125.647 30.919 1.074 -0.264 -3.381 C2 HFP 7 HFP C3 C3 C 0 1 N N R 195.105 124.790 30.058 1.524 0.223 -2.003 C3 HFP 8 HFP C4 C4 C 0 1 N N N 195.935 124.097 29.006 2.901 -0.361 -1.680 C4 HFP 9 HFP C5 C5 C 0 1 N N N 193.612 124.512 30.122 0.516 -0.232 -0.946 C5 HFP 10 HFP C6 C6 C 0 1 N N N 193.131 124.285 31.586 0.967 0.255 0.431 C6 HFP 11 HFP C7 C7 C 0 1 N N N 191.907 123.381 31.606 -0.041 -0.199 1.488 C7 HFP 12 HFP C8 C8 C 0 1 N N R 191.090 123.303 32.673 0.409 0.287 2.867 C8 HFP 13 HFP C9 C9 C 0 1 N N N 191.385 124.114 33.912 1.785 -0.296 3.189 C9 HFP 14 HFP C10 C10 C 0 1 N N N 189.871 122.388 32.671 -0.599 -0.167 3.923 C10 HFP 15 HFP C11 C11 C 0 1 N N N 188.772 122.930 31.786 -0.148 0.319 5.302 C11 HFP 16 HFP C12 C12 C 0 1 N N N 187.511 122.095 31.972 -1.156 -0.135 6.358 C12 HFP 17 HFP C13 C13 C 0 1 N N N 186.338 122.382 31.355 -0.706 0.352 7.737 C13 HFP 18 HFP C14 C14 C 0 1 N N N 186.207 123.561 30.417 -1.714 -0.103 8.794 C14 HFP 19 HFP C15 C15 C 0 1 N N N 185.112 121.515 31.574 0.670 -0.232 8.060 C15 HFP 20 HFP HO2 HO2 H 0 1 N N N 197.318 124.085 33.138 -2.509 0.089 -6.582 HO2 HFP 21 HFP HO3 HO3 H 0 1 N N N 195.859 126.118 33.492 0.381 0.939 -6.565 HO3 HFP 22 HFP H1 H1 H 0 1 N N N 197.706 125.153 30.373 -0.974 0.273 -2.986 H1 HFP 23 HFP HO1 HO1 H 0 1 N N N 197.040 127.153 29.340 0.666 1.932 -4.619 HO1 HFP 24 HFP H21 1H2 H 0 1 N N N 195.414 125.308 31.949 1.842 -0.031 -4.118 H21 HFP 25 HFP H22 2H2 H 0 1 N N N 195.124 126.614 30.840 0.914 -1.342 -3.351 H22 HFP 26 HFP H3 H3 H 0 1 N N N 195.657 125.028 30.996 1.583 1.311 -2.004 H3 HFP 27 HFP H41 1H4 H 0 1 N N N 195.462 123.384 28.290 2.823 -1.444 -1.587 H41 HFP 28 HFP H42 2H4 H 0 1 N N N 196.475 124.875 28.418 3.597 -0.114 -2.481 H42 HFP 29 HFP H43 3H4 H 0 1 N N N 196.777 123.573 29.514 3.263 0.058 -0.742 H43 HFP 30 HFP H51 1H5 H 0 1 N N N 193.026 125.318 29.621 0.457 -1.320 -0.945 H51 HFP 31 HFP H52 2H5 H 0 1 N N N 193.328 123.657 29.463 -0.464 0.184 -1.176 H52 HFP 32 HFP H61 1H6 H 0 1 N N N 193.947 123.893 32.236 1.025 1.344 0.430 H61 HFP 33 HFP H62 2H6 H 0 1 N N N 192.945 125.247 32.116 1.947 -0.160 0.661 H62 HFP 34 HFP H71 1H7 H 0 1 N N N 191.282 123.637 30.719 -0.100 -1.288 1.489 H71 HFP 35 HFP H72 2H7 H 0 1 N N N 192.245 122.347 31.362 -1.022 0.216 1.258 H72 HFP 36 HFP H8 H8 H 0 1 N N N 190.986 123.518 31.583 0.467 1.376 2.866 H8 HFP 37 HFP H91 1H9 H 0 1 N N N 190.708 124.049 34.795 1.727 -1.385 3.190 H91 HFP 38 HFP H92 2H9 H 0 1 N N N 192.423 123.882 34.245 2.504 0.027 2.437 H92 HFP 39 HFP H93 3H9 H 0 1 N N N 191.478 125.185 33.617 2.106 0.050 4.172 H93 HFP 40 HFP H101 1H10 H 0 0 N N N 190.144 121.344 32.388 -0.657 -1.256 3.924 H101 HFP 41 HFP H102 2H10 H 0 0 N N N 189.503 122.196 33.706 -1.579 0.248 3.693 H102 HFP 42 HFP H111 1H11 H 0 0 N N N 188.587 124.015 31.960 -0.089 1.408 5.301 H111 HFP 43 HFP H112 2H11 H 0 0 N N N 189.083 122.990 30.717 0.832 -0.096 5.532 H112 HFP 44 HFP H121 1H12 H 0 0 N N N 187.769 121.039 31.722 -1.215 -1.224 6.359 H121 HFP 45 HFP H122 2H12 H 0 0 N N N 187.307 122.038 33.066 -2.137 0.280 6.128 H122 HFP 46 HFP H13 H13 H 0 1 N N N 187.243 122.485 31.997 -0.647 1.440 7.736 H13 HFP 47 HFP H141 1H14 H 0 0 N N N 185.242 123.797 29.909 -1.393 0.243 9.776 H141 HFP 48 HFP H142 2H14 H 0 0 N N N 186.539 124.473 30.964 -2.695 0.313 8.564 H142 HFP 49 HFP H143 3H14 H 0 0 N N N 186.992 123.464 29.632 -1.773 -1.191 8.795 H143 HFP 50 HFP H151 1H15 H 0 0 N N N 184.147 121.751 31.066 0.611 -1.321 8.061 H151 HFP 51 HFP H152 2H15 H 0 0 N N N 185.383 120.461 31.330 1.388 0.091 7.307 H152 HFP 52 HFP H153 3H15 H 0 0 N N N 184.921 121.453 32.670 0.991 0.114 9.042 H153 HFP 53 # 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 HFP P O1P DOUB N N 1 HFP P O2P SING N N 2 HFP P O3P SING N N 3 HFP P C1 SING N N 4 HFP O2P HO2 SING N N 5 HFP O3P HO3 SING N N 6 HFP C1 O1 SING N N 7 HFP C1 C2 SING N N 8 HFP C1 H1 SING N N 9 HFP O1 HO1 SING N N 10 HFP C2 C3 SING N N 11 HFP C2 H21 SING N N 12 HFP C2 H22 SING N N 13 HFP C3 C4 SING N N 14 HFP C3 C5 SING N N 15 HFP C3 H3 SING N N 16 HFP C4 H41 SING N N 17 HFP C4 H42 SING N N 18 HFP C4 H43 SING N N 19 HFP C5 C6 SING N N 20 HFP C5 H51 SING N N 21 HFP C5 H52 SING N N 22 HFP C6 C7 SING N N 23 HFP C6 H61 SING N N 24 HFP C6 H62 SING N N 25 HFP C7 C8 SING N N 26 HFP C7 H71 SING N N 27 HFP C7 H72 SING N N 28 HFP C8 C9 SING N N 29 HFP C8 C10 SING N N 30 HFP C8 H8 SING N N 31 HFP C9 H91 SING N N 32 HFP C9 H92 SING N N 33 HFP C9 H93 SING N N 34 HFP C10 C11 SING N N 35 HFP C10 H101 SING N N 36 HFP C10 H102 SING N N 37 HFP C11 C12 SING N N 38 HFP C11 H111 SING N N 39 HFP C11 H112 SING N N 40 HFP C12 C13 SING N N 41 HFP C12 H121 SING N N 42 HFP C12 H122 SING N N 43 HFP C13 C14 SING N N 44 HFP C13 C15 SING N N 45 HFP C13 H13 SING N N 46 HFP C14 H141 SING N N 47 HFP C14 H142 SING N N 48 HFP C14 H143 SING N N 49 HFP C15 H151 SING N N 50 HFP C15 H152 SING N N 51 HFP C15 H153 SING N N 52 # 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 HFP SMILES ACDLabs 10.04 "O=P(O)(O)C(O)CC(CCCC(C)CCCC(C)C)C" HFP SMILES_CANONICAL CACTVS 3.341 "CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)[P](O)(O)=O" HFP SMILES CACTVS 3.341 "CC(C)CCC[CH](C)CCC[CH](C)C[CH](O)[P](O)(O)=O" HFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCCC(C)CCCC(C)C[C@@H](O)P(=O)(O)O" HFP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCCC(C)CCCC(C)CC(O)P(=O)(O)O" HFP InChI InChI 1.03 "InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1" HFP InChIKey InChI 1.03 IJNCEETVCWDDQB-KFWWJZLASA-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 HFP "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid" HFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-1-hydroxy-3,7,11-trimethyl-dodecyl]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 HFP "Create component" 1999-07-08 RCSB HFP "Modify descriptor" 2011-06-04 RCSB #