data_99C # _chem_comp.id 99C _chem_comp.name "(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2019-03-29 _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 352.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99C _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 5Z92 _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 99C O1 O1 O 0 1 N N N 31.071 231.376 28.700 3.433 -3.241 -2.009 O1 99C 1 99C C1 C1 C 0 1 N N N 30.307 231.839 29.759 4.008 -2.438 -0.976 C1 99C 2 99C C2 C2 C 0 1 N N N 29.486 230.745 30.424 2.921 -1.965 -0.045 C2 99C 3 99C C3 C3 C 0 1 N N N 29.857 229.481 30.318 1.676 -2.309 -0.263 C3 99C 4 99C C4 C4 C 0 1 N N N 28.295 231.195 31.270 3.267 -1.096 1.137 C4 99C 5 99C C5 C5 C 0 1 Y N N 28.893 231.757 32.539 3.330 0.345 0.699 C5 99C 6 99C C6 C6 C 0 1 Y N N 28.918 230.997 33.695 2.195 1.132 0.746 C6 99C 7 99C C7 C7 C 0 1 Y N N 29.553 231.491 34.832 2.253 2.454 0.344 C7 99C 8 99C C8 C8 C 0 1 Y N N 30.088 232.777 34.812 3.446 2.988 -0.104 C8 99C 9 99C C9 C9 C 0 1 Y N N 30.004 233.557 33.672 4.581 2.201 -0.151 C9 99C 10 99C C10 C10 C 0 1 Y N N 29.408 233.040 32.529 4.525 0.881 0.256 C10 99C 11 99C C11 C11 C 0 1 N N N 30.727 233.360 36.075 3.509 4.429 -0.543 C11 99C 12 99C C12 C12 C 0 1 N N N 29.164 228.310 31.034 0.592 -1.850 0.678 C12 99C 13 99C O2 O2 O 0 1 N N N 28.390 227.552 30.160 -0.531 -1.390 -0.076 O2 99C 14 99C P1 P1 P 0 1 N N N 27.578 226.246 30.759 -1.875 -0.825 0.607 P1 99C 15 99C O3 O3 O 0 1 N N N 28.694 225.449 31.611 -2.868 -0.277 -0.535 O3 99C 16 99C O4 O4 O 0 1 N N N 26.523 226.657 31.737 -2.598 -2.008 1.426 O4 99C 17 99C O5 O5 O 0 1 N N N 27.090 225.296 29.682 -1.532 0.278 1.533 O5 99C 18 99C P2 P2 P 0 1 N N N 29.904 224.622 30.894 -4.119 0.736 -0.538 P2 99C 19 99C O6 O6 O 0 1 N N N 29.506 223.223 31.023 -4.450 1.177 -2.050 O6 99C 20 99C O7 O7 O 0 1 N N N 31.091 224.867 31.705 -5.403 0.004 0.101 O7 99C 21 99C O8 O8 O 0 1 N N N 30.167 224.953 29.316 -3.785 1.935 0.263 O8 99C 22 99C H1 H1 H 0 1 N N N 31.561 232.097 28.323 4.076 -3.581 -2.646 H1 99C 23 99C H2 H2 H 0 1 N N N 30.980 232.278 30.511 4.733 -3.030 -0.417 H2 99C 24 99C H3 H3 H 0 1 N N N 29.621 232.613 29.384 4.506 -1.577 -1.420 H3 99C 25 99C H4 H4 H 0 1 N N N 30.703 229.256 29.686 1.426 -2.921 -1.117 H4 99C 26 99C H5 H5 H 0 1 N N N 27.718 231.968 30.741 2.503 -1.208 1.906 H5 99C 27 99C H6 H6 H 0 1 N N N 27.641 230.341 31.498 4.235 -1.396 1.538 H6 99C 28 99C H7 H7 H 0 1 N N N 28.447 230.025 33.716 1.262 0.715 1.096 H7 99C 29 99C H8 H8 H 0 1 N N N 29.630 230.883 35.721 1.365 3.069 0.381 H8 99C 30 99C H9 H9 H 0 1 N N N 30.400 234.562 33.671 5.514 2.618 -0.502 H9 99C 31 99C H10 H10 H 0 1 N N N 29.347 233.640 31.633 5.413 0.267 0.223 H10 99C 32 99C H11 H11 H 0 1 N N N 29.957 233.868 36.675 3.759 5.058 0.312 H11 99C 33 99C H12 H12 H 0 1 N N N 31.177 232.549 36.666 4.273 4.541 -1.312 H12 99C 34 99C H13 H13 H 0 1 N N N 31.506 234.082 35.791 2.541 4.729 -0.944 H13 99C 35 99C H14 H14 H 0 1 N N N 28.515 228.712 31.827 0.286 -2.682 1.313 H14 99C 36 99C H15 H15 H 0 1 N N N 29.932 227.662 31.482 0.970 -1.039 1.300 H15 99C 37 99C H16 H16 H 0 1 N N N 25.700 226.240 31.510 -2.852 -2.765 0.881 H16 99C 38 99C H17 H17 H 0 1 N N N 29.489 222.818 30.164 -5.195 1.788 -2.128 H17 99C 39 99C H18 H18 H 0 1 N N N 31.797 225.176 31.149 -5.680 -0.791 -0.374 H18 99C 40 # # 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 99C O1 C1 SING N N 1 99C O8 P2 DOUB N N 2 99C O5 P1 DOUB N N 3 99C C1 C2 SING N N 4 99C O2 P1 SING N N 5 99C O2 C12 SING N N 6 99C C3 C2 DOUB N E 7 99C C3 C12 SING N N 8 99C C2 C4 SING N N 9 99C P1 O3 SING N N 10 99C P1 O4 SING N N 11 99C P2 O6 SING N N 12 99C P2 O3 SING N N 13 99C P2 O7 SING N N 14 99C C4 C5 SING N N 15 99C C10 C5 DOUB Y N 16 99C C10 C9 SING Y N 17 99C C5 C6 SING Y N 18 99C C9 C8 DOUB Y N 19 99C C6 C7 DOUB Y N 20 99C C8 C7 SING Y N 21 99C C8 C11 SING N N 22 99C O1 H1 SING N N 23 99C C1 H2 SING N N 24 99C C1 H3 SING N N 25 99C C3 H4 SING N N 26 99C C4 H5 SING N N 27 99C C4 H6 SING N N 28 99C C6 H7 SING N N 29 99C C7 H8 SING N N 30 99C C9 H9 SING N N 31 99C C10 H10 SING N N 32 99C C11 H11 SING N N 33 99C C11 H12 SING N N 34 99C C11 H13 SING N N 35 99C C12 H14 SING N N 36 99C C12 H15 SING N N 37 99C O4 H16 SING N N 38 99C O6 H17 SING N N 39 99C O7 H18 SING N N 40 # # 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 99C SMILES ACDLabs 12.01 "OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O" 99C InChI InChI 1.03 "InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+" 99C InChIKey InChI 1.03 UZMNPEQMXYMHTH-WUXMJOGZSA-N 99C SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1" 99C SMILES CACTVS 3.385 "Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1" 99C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO" 99C SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO" # # 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 99C "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate" 99C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{E})-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-enyl] phosphono hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 99C "Create component" 2018-02-06 RCSB 99C "Initial release" 2019-04-03 RCSB ##