data_PQN # _chem_comp.id PQN _chem_comp.name PHYLLOQUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H46 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 450.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQN _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 1JB0 _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 PQN C1 C1 C 0 1 N N N 91.831 123.841 66.026 1.378 -1.417 -6.211 C1 PQN 1 PQN O1 O1 O 0 1 N N N 92.207 123.083 67.162 1.818 -2.451 -6.673 O1 PQN 2 PQN C2 C2 C 0 1 N N N 90.583 124.552 66.031 -0.078 -1.230 -6.067 C2 PQN 3 PQN C2M C2M C 0 1 N N N 89.799 124.498 67.141 -1.013 -2.331 -6.497 C2M PQN 4 PQN C3 C3 C 0 1 N N N 90.192 125.330 64.854 -0.580 -0.096 -5.561 C3 PQN 5 PQN C4 C4 C 0 1 N N N 91.058 125.383 63.720 0.307 1.002 -5.137 C4 PQN 6 PQN O4 O4 O 0 1 N N N 90.655 126.110 62.564 -0.163 2.026 -4.684 O4 PQN 7 PQN C5 C5 C 0 1 Y N N 92.312 124.686 63.729 1.773 0.850 -5.259 C5 PQN 8 PQN C6 C6 C 0 1 Y N N 93.192 124.746 62.587 2.631 1.868 -4.861 C6 PQN 9 PQN C7 C7 C 0 1 Y N N 94.435 124.042 62.603 4.001 1.703 -4.992 C7 PQN 10 PQN C8 C8 C 0 1 Y N N 94.811 123.270 63.753 4.520 0.534 -5.515 C8 PQN 11 PQN C9 C9 C 0 1 Y N N 93.945 123.202 64.891 3.676 -0.490 -5.916 C9 PQN 12 PQN C10 C10 C 0 1 Y N N 92.697 123.903 64.894 2.300 -0.340 -5.791 C10 PQN 13 PQN C11 C11 C 0 1 N N N 88.859 126.120 64.803 -2.073 0.060 -5.429 C11 PQN 14 PQN C12 C12 C 0 1 N N N 89.036 127.439 65.582 -2.514 -0.444 -4.079 C12 PQN 15 PQN C13 C13 C 0 1 N N N 88.609 128.669 64.791 -3.210 0.330 -3.285 C13 PQN 16 PQN C14 C14 C 0 1 N N N 88.085 128.672 63.335 -3.678 1.679 -3.768 C14 PQN 17 PQN C15 C15 C 0 1 N N N 88.848 129.901 65.726 -3.544 -0.126 -1.889 C15 PQN 18 PQN C16 C16 C 0 1 N N N 88.308 131.059 65.292 -2.437 0.315 -0.929 C16 PQN 19 PQN C17 C17 C 0 1 N N N 86.998 131.304 66.044 -2.776 -0.148 0.488 C17 PQN 20 PQN C18 C18 C 0 1 N N R 86.780 132.813 66.324 -1.669 0.293 1.447 C18 PQN 21 PQN C19 C19 C 0 1 N N N 86.096 132.935 67.678 -0.339 -0.325 1.012 C19 PQN 22 PQN C20 C20 C 0 1 N N N 85.875 133.431 65.222 -2.008 -0.170 2.865 C20 PQN 23 PQN C21 C21 C 0 1 N N N 85.549 134.908 65.550 -0.901 0.271 3.825 C21 PQN 24 PQN C22 C22 C 0 1 N N N 84.211 135.311 64.866 -1.240 -0.192 5.243 C22 PQN 25 PQN C23 C23 C 0 1 N N R 83.767 136.777 65.189 -0.133 0.249 6.202 C23 PQN 26 PQN C24 C24 C 0 1 N N N 84.937 137.754 64.961 1.196 -0.369 5.767 C24 PQN 27 PQN C25 C25 C 0 1 N N N 83.306 136.871 66.649 -0.472 -0.214 7.620 C25 PQN 28 PQN C26 C26 C 0 1 N N N 82.565 138.190 66.890 0.634 0.227 8.580 C26 PQN 29 PQN C27 C27 C 0 1 N N N 82.382 138.339 68.405 0.295 -0.236 9.998 C27 PQN 30 PQN C28 C28 C 0 1 N N N 81.834 139.725 68.766 1.402 0.205 10.957 C28 PQN 31 PQN C29 C29 C 0 1 N N N 81.586 139.739 70.280 1.063 -0.258 12.375 C29 PQN 32 PQN C30 C30 C 0 1 N N N 82.851 140.822 68.429 2.732 -0.413 10.522 C30 PQN 33 PQN H2M1 1H2M H 0 0 N N N 88.830 125.049 67.144 -0.434 -3.171 -6.881 H2M1 PQN 34 PQN H2M2 2H2M H 0 0 N N N 89.604 123.429 67.392 -1.606 -2.658 -5.643 H2M2 PQN 35 PQN H2M3 3H2M H 0 0 N N N 90.400 124.822 68.022 -1.677 -1.960 -7.278 H2M3 PQN 36 PQN H6 H6 H 0 1 N N N 92.912 125.333 61.696 2.232 2.784 -4.452 H6 PQN 37 PQN H7 H7 H 0 1 N N N 95.104 124.094 61.727 4.669 2.494 -4.683 H7 PQN 38 PQN H8 H8 H 0 1 N N N 95.770 122.726 63.762 5.589 0.417 -5.611 H8 PQN 39 PQN H9 H9 H 0 1 N N N 94.241 122.606 65.770 4.087 -1.402 -6.323 H9 PQN 40 PQN H111 1H11 H 0 0 N N N 88.500 126.285 63.760 -2.569 -0.512 -6.212 H111 PQN 41 PQN H112 2H11 H 0 0 N N N 87.993 125.520 65.170 -2.337 1.113 -5.527 H112 PQN 42 PQN H12 H12 H 0 1 N N N 89.431 127.497 66.610 -2.256 -1.445 -3.767 H12 PQN 43 PQN H141 1H14 H 0 0 N N N 87.772 129.572 62.756 -4.312 2.137 -3.010 H141 PQN 44 PQN H142 2H14 H 0 0 N N N 88.857 128.153 62.720 -2.814 2.317 -3.954 H142 PQN 45 PQN H143 3H14 H 0 0 N N N 87.223 127.964 63.307 -4.245 1.557 -4.691 H143 PQN 46 PQN H151 1H15 H 0 0 N N N 88.494 129.674 66.759 -3.626 -1.213 -1.872 H151 PQN 47 PQN H152 2H15 H 0 0 N N N 89.938 130.032 65.918 -4.491 0.314 -1.579 H152 PQN 48 PQN H161 1H16 H 0 0 N N N 89.015 131.917 65.377 -2.355 1.402 -0.946 H161 PQN 49 PQN H162 2H16 H 0 0 N N N 88.174 131.078 64.185 -1.490 -0.125 -1.239 H162 PQN 50 PQN H171 1H17 H 0 0 N N N 86.128 130.858 65.506 -2.858 -1.235 0.504 H171 PQN 51 PQN H172 2H17 H 0 0 N N N 86.946 130.702 66.981 -3.723 0.292 0.798 H172 PQN 52 PQN H18 H18 H 0 1 N N N 87.754 133.355 66.324 -1.587 1.380 1.431 H18 PQN 53 PQN H191 1H19 H 0 0 N N N 85.939 134.020 67.879 -0.422 -1.412 1.029 H191 PQN 54 PQN H192 2H19 H 0 0 N N N 85.154 132.340 67.744 -0.098 0.005 0.002 H192 PQN 55 PQN H193 3H19 H 0 0 N N N 86.653 132.418 68.493 0.448 -0.010 1.696 H193 PQN 56 PQN H201 1H20 H 0 0 N N N 86.324 133.321 64.207 -2.090 -1.257 2.882 H201 PQN 57 PQN H202 2H20 H 0 0 N N N 84.950 132.829 65.060 -2.955 0.270 3.175 H202 PQN 58 PQN H211 1H21 H 0 0 N N N 85.535 135.102 66.647 -0.819 1.358 3.808 H211 PQN 59 PQN H212 2H21 H 0 0 N N N 86.384 135.593 65.276 0.045 -0.169 3.515 H212 PQN 60 PQN H221 1H22 H 0 0 N N N 84.264 135.147 63.764 -1.322 -1.279 5.259 H221 PQN 61 PQN H222 2H22 H 0 0 N N N 83.402 134.587 65.121 -2.187 0.248 5.553 H222 PQN 62 PQN H23 H23 H 0 1 N N N 82.925 137.050 64.511 -0.051 1.336 6.186 H23 PQN 63 PQN H241 1H24 H 0 0 N N N 84.620 138.798 65.191 1.113 -1.456 5.783 H241 PQN 64 PQN H242 2H24 H 0 0 N N N 85.844 137.457 65.537 1.437 -0.038 4.757 H242 PQN 65 PQN H243 3H24 H 0 0 N N N 85.358 137.664 63.932 1.984 -0.054 6.450 H243 PQN 66 PQN H251 1H25 H 0 0 N N N 82.693 135.989 66.948 -0.554 -1.301 7.637 H251 PQN 67 PQN H252 2H25 H 0 0 N N N 84.152 136.733 67.361 -1.419 0.226 7.930 H252 PQN 68 PQN H261 1H26 H 0 0 N N N 83.072 139.066 66.423 0.716 1.314 8.563 H261 PQN 69 PQN H262 2H26 H 0 0 N N N 81.606 138.261 66.325 1.581 -0.213 8.269 H262 PQN 70 PQN H271 1H27 H 0 0 N N N 81.744 137.525 68.822 0.213 -1.323 10.014 H271 PQN 71 PQN H272 2H27 H 0 0 N N N 83.325 138.116 68.955 -0.651 0.204 10.308 H272 PQN 72 PQN H28 H28 H 0 1 N N N 80.900 139.919 68.188 1.484 1.292 10.940 H28 PQN 73 PQN H291 1H29 H 0 0 N N N 81.187 140.746 70.542 1.852 0.056 13.058 H291 PQN 74 PQN H292 2H29 H 0 0 N N N 80.926 138.907 70.621 0.116 0.182 12.685 H292 PQN 75 PQN H293 3H29 H 0 0 N N N 82.488 139.459 70.871 0.981 -1.345 12.392 H293 PQN 76 PQN H301 1H30 H 0 0 N N N 82.452 141.829 68.691 2.649 -1.500 10.538 H301 PQN 77 PQN H302 2H30 H 0 0 N N N 83.837 140.631 68.912 2.973 -0.082 9.511 H302 PQN 78 PQN H303 3H30 H 0 0 N N N 83.172 140.771 67.362 3.520 -0.098 11.205 H303 PQN 79 # # 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 PQN C1 O1 DOUB N N 1 PQN C1 C2 SING N N 2 PQN C1 C10 SING N N 3 PQN C2 C2M SING N N 4 PQN C2 C3 DOUB N N 5 PQN C2M H2M1 SING N N 6 PQN C2M H2M2 SING N N 7 PQN C2M H2M3 SING N N 8 PQN C3 C4 SING N N 9 PQN C3 C11 SING N N 10 PQN C4 O4 DOUB N N 11 PQN C4 C5 SING N N 12 PQN C5 C6 DOUB Y N 13 PQN C5 C10 SING Y N 14 PQN C6 C7 SING Y N 15 PQN C6 H6 SING N N 16 PQN C7 C8 DOUB Y N 17 PQN C7 H7 SING N N 18 PQN C8 C9 SING Y N 19 PQN C8 H8 SING N N 20 PQN C9 C10 DOUB Y N 21 PQN C9 H9 SING N N 22 PQN C11 C12 SING N N 23 PQN C11 H111 SING N N 24 PQN C11 H112 SING N N 25 PQN C12 C13 DOUB N E 26 PQN C12 H12 SING N N 27 PQN C13 C14 SING N N 28 PQN C13 C15 SING N N 29 PQN C14 H141 SING N N 30 PQN C14 H142 SING N N 31 PQN C14 H143 SING N N 32 PQN C15 C16 SING N N 33 PQN C15 H151 SING N N 34 PQN C15 H152 SING N N 35 PQN C16 C17 SING N N 36 PQN C16 H161 SING N N 37 PQN C16 H162 SING N N 38 PQN C17 C18 SING N N 39 PQN C17 H171 SING N N 40 PQN C17 H172 SING N N 41 PQN C18 C19 SING N N 42 PQN C18 C20 SING N N 43 PQN C18 H18 SING N N 44 PQN C19 H191 SING N N 45 PQN C19 H192 SING N N 46 PQN C19 H193 SING N N 47 PQN C20 C21 SING N N 48 PQN C20 H201 SING N N 49 PQN C20 H202 SING N N 50 PQN C21 C22 SING N N 51 PQN C21 H211 SING N N 52 PQN C21 H212 SING N N 53 PQN C22 C23 SING N N 54 PQN C22 H221 SING N N 55 PQN C22 H222 SING N N 56 PQN C23 C24 SING N N 57 PQN C23 C25 SING N N 58 PQN C23 H23 SING N N 59 PQN C24 H241 SING N N 60 PQN C24 H242 SING N N 61 PQN C24 H243 SING N N 62 PQN C25 C26 SING N N 63 PQN C25 H251 SING N N 64 PQN C25 H252 SING N N 65 PQN C26 C27 SING N N 66 PQN C26 H261 SING N N 67 PQN C26 H262 SING N N 68 PQN C27 C28 SING N N 69 PQN C27 H271 SING N N 70 PQN C27 H272 SING N N 71 PQN C28 C29 SING N N 72 PQN C28 C30 SING N N 73 PQN C28 H28 SING N N 74 PQN C29 H291 SING N N 75 PQN C29 H292 SING N N 76 PQN C29 H293 SING N N 77 PQN C30 H301 SING N N 78 PQN C30 H302 SING N N 79 PQN C30 H303 SING N N 80 # # 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 PQN SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C" PQN SMILES_CANONICAL CACTVS 3.341 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O" PQN SMILES CACTVS 3.341 "CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O" PQN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C" PQN SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C" PQN InChI InChI 1.03 "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" PQN InChIKey InChI 1.03 MBWXNTAXLNYFJB-NKFFZRIASA-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 PQN "SYSTEMATIC NAME" ACDLabs 10.04 "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" PQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQN "Create component" 1999-07-08 RCSB PQN "Modify descriptor" 2011-06-04 RCSB PQN "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 PQN "VITAMIN K1" ? ? 2 PQN "2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE" ? ? ##