data_1NH # _chem_comp.id 1NH _chem_comp.name "(2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-25 _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 524.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NH _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 1O1S _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 1NH C4 C4 C 0 1 N N N 193.647 123.491 29.052 2.007 -0.821 2.242 C4 1NH 1 1NH C1 C1 C 0 1 N N N 193.176 122.900 30.381 0.542 -1.169 2.185 C1 1NH 2 1NH C3 C3 C 0 1 N N N 191.845 122.107 30.357 -0.164 -1.237 0.856 C3 1NH 3 1NH C5 C5 C 0 1 N N N 191.054 122.160 31.691 -0.740 0.138 0.513 C5 1NH 4 1NH C7 C7 C 0 1 N N N 189.786 121.316 31.551 -1.447 0.069 -0.815 C7 1NH 5 1NH C6 C6 C 0 1 N N N 188.792 121.327 32.469 -2.686 0.481 -0.920 C6 1NH 6 1NH C8 C8 C 0 1 N N N 188.885 122.183 33.704 -3.445 0.907 0.310 C8 1NH 7 1NH C9 C9 C 0 1 N N N 187.548 120.476 32.290 -3.353 0.528 -2.270 C9 1NH 8 1NH O8 O8 O 0 1 N N N 186.407 121.114 32.882 -2.436 0.079 -3.270 O8 1NH 9 1NH C11 C11 C 0 1 N N N 185.159 120.465 32.534 -3.123 0.147 -4.521 C11 1NH 10 1NH C17 C17 C 0 1 Y N N 184.497 121.198 31.386 -2.207 -0.316 -5.624 C17 1NH 11 1NH C18 C18 C 0 1 Y N N 183.347 120.693 30.756 -2.173 -1.653 -5.977 C18 1NH 12 1NH C12 C12 C 0 1 Y N N 182.781 121.417 29.693 -1.335 -2.088 -6.989 C12 1NH 13 1NH C13 C13 C 0 1 Y N N 183.359 122.639 29.264 -0.526 -1.189 -7.652 C13 1NH 14 1NH C14 C14 C 0 1 Y N N 184.510 123.141 29.903 -0.554 0.162 -7.300 C14 1NH 15 1NH C16 C16 C 0 1 Y N N 185.054 122.407 30.959 -1.407 0.594 -6.282 C16 1NH 16 1NH C15 C15 C 0 1 N N N 185.207 124.414 29.555 0.309 1.131 -8.006 C15 1NH 17 1NH O9 O9 O 0 1 N N N 186.114 124.831 30.282 0.025 2.313 -8.003 O9 1NH 18 1NH C19 C19 C 0 1 Y N N 184.834 125.175 28.345 1.517 0.663 -8.716 C19 1NH 19 1NH C24 C24 C 0 1 Y N N 184.036 124.638 27.323 2.076 1.438 -9.735 C24 1NH 20 1NH C23 C23 C 0 1 Y N N 183.830 125.360 26.138 3.205 0.995 -10.393 C23 1NH 21 1NH C22 C22 C 0 1 Y N N 184.405 126.627 25.973 3.783 -0.213 -10.046 C22 1NH 22 1NH C21 C21 C 0 1 Y N N 185.150 127.197 27.014 3.234 -0.985 -9.037 C21 1NH 23 1NH C20 C20 C 0 1 Y N N 185.356 126.475 28.197 2.109 -0.552 -8.367 C20 1NH 24 1NH C2 C2 C 0 1 N N N 193.918 123.078 31.504 -0.116 -1.411 3.291 C2 1NH 25 1NH C10 C10 C 0 1 N N N 195.230 123.854 31.514 0.557 -1.225 4.626 C10 1NH 26 1NH O3 O3 O 0 1 N N N 195.114 125.098 32.278 -0.257 -0.398 5.460 O3 1NH 27 1NH P2 P2 P 0 1 N N S 196.348 125.595 33.119 0.518 -0.242 6.862 P2 1NH 28 1NH O7 O7 O 0 1 N N N 196.104 127.100 33.353 1.838 0.385 6.628 O7 1NH 29 1NH O1 O1 O 0 1 N N N 197.672 125.339 32.464 0.726 -1.694 7.525 O1 1NH 30 1NH O2 O2 O 0 1 N N N 196.241 124.947 34.531 -0.347 0.682 7.855 O2 1NH 31 1NH P1 P1 P 0 1 N N N 197.075 123.860 35.278 0.483 0.795 9.229 P1 1NH 32 1NH O4 O4 O 0 1 N N N 196.278 123.614 36.586 1.803 1.407 8.958 O4 1NH 33 1NH O5 O5 O 0 1 N N N 196.984 122.604 34.384 -0.329 1.711 10.274 O5 1NH 34 1NH O6 O6 O 0 1 N N N 198.478 124.291 35.532 0.691 -0.674 9.853 O6 1NH 35 1NH H41 1H4 H 0 1 N N N 192.840 124.127 28.619 2.545 -1.601 2.782 H41 1NH 36 1NH H42 2H4 H 0 1 N N N 194.605 124.062 29.069 2.401 -0.742 1.229 H42 1NH 37 1NH H43 3H4 H 0 1 N N N 193.706 122.685 28.284 2.135 0.130 2.757 H43 1NH 38 1NH H31 1H3 H 0 1 N N N 192.025 121.050 30.050 0.542 -1.538 0.083 H31 1NH 39 1NH H32 2H3 H 0 1 N N N 191.204 122.443 29.509 -0.973 -1.965 0.912 H32 1NH 40 1NH H51 1H5 H 0 1 N N N 190.836 123.205 32.014 -1.447 0.439 1.286 H51 1NH 41 1NH H52 2H5 H 0 1 N N N 191.674 121.853 32.565 0.068 0.866 0.457 H52 1NH 42 1NH H7 H7 H 0 1 N N N 189.568 120.636 30.710 -0.932 -0.318 -1.681 H7 1NH 43 1NH H81 1H8 H 0 1 N N N 189.071 123.234 33.383 -2.776 0.897 1.171 H81 1NH 44 1NH H82 2H8 H 0 1 N N N 188.066 122.192 34.461 -3.835 1.914 0.165 H82 1NH 45 1NH H83 3H8 H 0 1 N N N 189.837 121.932 34.228 -4.271 0.218 0.484 H83 1NH 46 1NH H91 1H9 H 0 1 N N N 187.694 119.443 32.683 -4.230 -0.117 -2.265 H91 1NH 47 1NH H92 2H9 H 0 1 N N N 187.371 120.224 31.219 -3.657 1.552 -2.490 H92 1NH 48 1NH H111 1H11 H 0 0 N N N 184.480 120.365 33.413 -4.004 -0.494 -4.487 H111 1NH 49 1NH H112 2H11 H 0 0 N N N 185.299 119.381 32.313 -3.430 1.175 -4.712 H112 1NH 50 1NH H18 H18 H 0 1 N N N 182.896 119.744 31.091 -2.804 -2.362 -5.461 H18 1NH 51 1NH H12 H12 H 0 1 N N N 181.879 121.025 29.193 -1.314 -3.133 -7.260 H12 1NH 52 1NH H13 H13 H 0 1 N N N 182.911 123.202 28.428 0.128 -1.529 -8.441 H13 1NH 53 1NH H16 H16 H 0 1 N N N 185.951 122.794 31.471 -1.434 1.638 -6.005 H16 1NH 54 1NH H24 H24 H 0 1 N N N 183.570 123.647 27.451 1.626 2.381 -10.007 H24 1NH 55 1NH H23 H23 H 0 1 N N N 183.213 124.929 25.332 3.638 1.593 -11.181 H23 1NH 56 1NH H22 H22 H 0 1 N N N 184.271 127.175 25.025 4.666 -0.555 -10.565 H22 1NH 57 1NH H21 H21 H 0 1 N N N 185.573 128.210 26.903 3.690 -1.928 -8.772 H21 1NH 58 1NH H20 H20 H 0 1 N N N 185.933 126.933 29.018 1.682 -1.156 -7.580 H20 1NH 59 1NH H2 H2 H 0 1 N N N 193.464 122.602 32.390 -1.142 -1.745 3.246 H2 1NH 60 1NH H101 1H10 H 0 0 N N N 195.599 124.044 30.479 0.695 -2.196 5.102 H101 1NH 61 1NH H102 2H10 H 0 0 N N N 196.073 123.225 31.885 1.527 -0.750 4.480 H102 1NH 62 1NH HO1 HO1 H 0 1 N N N 198.417 125.639 32.972 -0.155 -2.068 7.660 HO1 1NH 63 1NH HO5 HO5 H 0 1 N N N 197.492 121.942 34.839 0.201 1.752 11.081 HO5 1NH 64 1NH HO6 HO6 H 0 1 N N N 198.986 123.629 35.987 -0.190 -1.037 10.014 HO6 1NH 65 # 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 1NH C4 C1 SING N N 1 1NH C4 H41 SING N N 2 1NH C4 H42 SING N N 3 1NH C4 H43 SING N N 4 1NH C1 C3 SING N N 5 1NH C1 C2 DOUB N E 6 1NH C3 C5 SING N N 7 1NH C3 H31 SING N N 8 1NH C3 H32 SING N N 9 1NH C5 C7 SING N N 10 1NH C5 H51 SING N N 11 1NH C5 H52 SING N N 12 1NH C7 C6 DOUB N E 13 1NH C7 H7 SING N N 14 1NH C6 C8 SING N N 15 1NH C6 C9 SING N N 16 1NH C8 H81 SING N N 17 1NH C8 H82 SING N N 18 1NH C8 H83 SING N N 19 1NH C9 O8 SING N N 20 1NH C9 H91 SING N N 21 1NH C9 H92 SING N N 22 1NH O8 C11 SING N N 23 1NH C11 C17 SING N N 24 1NH C11 H111 SING N N 25 1NH C11 H112 SING N N 26 1NH C17 C18 DOUB Y N 27 1NH C17 C16 SING Y N 28 1NH C18 C12 SING Y N 29 1NH C18 H18 SING N N 30 1NH C12 C13 DOUB Y N 31 1NH C12 H12 SING N N 32 1NH C13 C14 SING Y N 33 1NH C13 H13 SING N N 34 1NH C14 C16 DOUB Y N 35 1NH C14 C15 SING N N 36 1NH C16 H16 SING N N 37 1NH C15 O9 DOUB N N 38 1NH C15 C19 SING N N 39 1NH C19 C24 DOUB Y N 40 1NH C19 C20 SING Y N 41 1NH C24 C23 SING Y N 42 1NH C24 H24 SING N N 43 1NH C23 C22 DOUB Y N 44 1NH C23 H23 SING N N 45 1NH C22 C21 SING Y N 46 1NH C22 H22 SING N N 47 1NH C21 C20 DOUB Y N 48 1NH C21 H21 SING N N 49 1NH C20 H20 SING N N 50 1NH C2 C10 SING N N 51 1NH C2 H2 SING N N 52 1NH C10 O3 SING N N 53 1NH C10 H101 SING N N 54 1NH C10 H102 SING N N 55 1NH O3 P2 SING N N 56 1NH P2 O7 DOUB N N 57 1NH P2 O1 SING N N 58 1NH P2 O2 SING N N 59 1NH O1 HO1 SING N N 60 1NH O2 P1 SING N N 61 1NH P1 O4 DOUB N N 62 1NH P1 O5 SING N N 63 1NH P1 O6 SING N N 64 1NH O5 HO5 SING N N 65 1NH O6 HO6 SING N N 66 # 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 1NH SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C" 1NH SMILES_CANONICAL CACTVS 3.341 "C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O" 1NH SMILES CACTVS 3.341 "CC(CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)=O" 1NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c1)C(=O)c2ccccc2" 1NH SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2" 1NH InChI InChI 1.03 "InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+" 1NH InChIKey InChI 1.03 IRMXEEMZDGNJKM-APFDVHGWSA-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 1NH "SYSTEMATIC NAME" ACDLabs 10.04 "(2E,6E)-3,7-dimethyl-8-{[3-(phenylcarbonyl)benzyl]oxy}octa-2,6-dien-1-yl trihydrogen diphosphate" 1NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2E,6E)-3,7-dimethyl-8-[[3-(phenylcarbonyl)phenyl]methoxy]octa-2,6-dienyl] 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 1NH "Create component" 2003-04-25 RCSB 1NH "Modify descriptor" 2011-06-04 RCSB #