data_1PZ # _chem_comp.id 1PZ _chem_comp.name "(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H60 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-23 _chem_comp.pdbx_modified_date 2013-07-12 _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 561.774 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PZ _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 4K85 _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 1PZ CAS CAS C 0 1 N N N 7.392 58.620 52.256 -15.099 -4.115 0.506 CAS 1PZ 1 1PZ CAF CAF C 0 1 N N N 7.776 57.338 52.918 -13.989 -3.312 1.187 CAF 1PZ 2 1PZ CAG CAG C 0 1 N N N 7.991 57.572 54.390 -12.948 -2.897 0.146 CAG 1PZ 3 1PZ CAH CAH C 0 1 N N N 8.624 56.320 54.959 -11.837 -2.095 0.827 CAH 1PZ 4 1PZ CAI CAI C 0 1 N N N 9.006 56.505 56.417 -10.796 -1.679 -0.215 CAI 1PZ 5 1PZ CAJ CAJ C 0 1 N N N 9.649 55.204 56.891 -9.685 -0.877 0.466 CAJ 1PZ 6 1PZ CAK CAK C 0 1 N N N 9.691 55.181 58.408 -8.644 -0.461 -0.575 CAK 1PZ 7 1PZ CAL CAL C 0 1 N N N 8.297 55.113 59.015 -7.534 0.341 0.106 CAL 1PZ 8 1PZ CAM CAM C 0 1 N N N 8.441 54.878 60.515 -6.493 0.756 -0.936 CAM 1PZ 9 1PZ CAN CAN C 0 1 N N N 7.083 54.677 61.205 -5.382 1.558 -0.255 CAN 1PZ 10 1PZ CAO CAO C 0 1 N N N 7.329 54.218 62.640 -4.341 1.974 -1.296 CAO 1PZ 11 1PZ CAP CAP C 0 1 N N N 6.056 53.746 63.340 -3.230 2.776 -0.615 CAP 1PZ 12 1PZ CAQ CAQ C 0 1 N N N 5.122 54.887 63.671 -2.189 3.192 -1.656 CAQ 1PZ 13 1PZ CAE CAE C 0 1 N N N 5.406 55.317 65.098 -1.095 3.982 -0.985 CAE 1PZ 14 1PZ CAD CAD C 0 1 N N N 6.667 54.728 65.704 0.154 3.606 -1.109 CAD 1PZ 15 1PZ CAC CAC C 0 1 N N R 7.146 55.167 67.169 1.248 4.396 -0.438 CAC 1PZ 16 1PZ OAR OAR O 0 1 N N N 6.917 54.129 68.191 0.668 5.430 0.361 OAR 1PZ 17 1PZ CAB CAB C 0 1 N N S 8.607 55.848 67.178 2.075 3.467 0.452 CAB 1PZ 18 1PZ CAA CAA C 0 1 N N N 9.181 55.948 68.535 3.218 4.258 1.092 CAA 1PZ 19 1PZ OBB OBB O 0 1 N N N 8.496 56.906 69.251 3.993 4.887 0.069 OBB 1PZ 20 1PZ PAX PAX P 0 1 N N N 8.016 56.565 70.693 5.279 5.804 0.382 PAX 1PZ 21 1PZ OAZ OAZ O 0 1 N N N 6.952 55.525 70.644 4.899 6.883 1.321 OAZ 1PZ 22 1PZ OBA OBA O 0 1 N N N 9.200 56.024 71.437 6.435 4.899 1.043 OBA 1PZ 23 1PZ OAY OAY O 0 1 N N N 7.494 57.802 71.357 5.823 6.451 -0.988 OAY 1PZ 24 1PZ NAW NAW N 0 1 N N N 8.483 57.132 66.542 2.628 2.379 -0.358 NAW 1PZ 25 1PZ CAU CAU C 0 1 N N N 9.397 57.517 65.485 2.947 1.204 0.219 CAU 1PZ 26 1PZ OAV OAV O 0 1 N N N 10.269 56.749 65.090 2.775 1.046 1.409 OAV 1PZ 27 1PZ CAT CAT C 0 1 N N N 9.243 58.896 64.878 3.515 0.084 -0.615 CAT 1PZ 28 1PZ CBC CBC C 0 1 N N N 8.344 58.701 63.677 3.787 -1.129 0.277 CBC 1PZ 29 1PZ CBD CBD C 0 1 N N N 9.224 58.517 62.459 4.364 -2.265 -0.570 CBD 1PZ 30 1PZ CBE CBE C 0 1 N N N 8.658 59.549 61.498 4.636 -3.478 0.322 CBE 1PZ 31 1PZ CBF CBF C 0 1 N N N 8.955 59.186 60.052 5.213 -4.614 -0.524 CBF 1PZ 32 1PZ CBG CBG C 0 1 N N N 9.066 60.551 59.385 5.485 -5.827 0.368 CBG 1PZ 33 1PZ CBH CBH C 0 1 N N N 8.634 60.454 57.938 6.062 -6.964 -0.479 CBH 1PZ 34 1PZ CBI CBI C 0 1 N N N 8.909 61.823 57.344 6.334 -8.177 0.413 CBI 1PZ 35 1PZ CBJ CBJ C 0 1 N N N 8.825 61.749 55.835 6.911 -9.313 -0.433 CBJ 1PZ 36 1PZ CBK CBK C 0 1 N N N 8.966 63.147 55.298 7.183 -10.526 0.459 CBK 1PZ 37 1PZ CBL CBL C 0 1 N N N 9.262 63.084 53.827 7.760 -11.662 -0.388 CBL 1PZ 38 1PZ H1 H1 H 0 1 N N N 7.236 58.446 51.181 -15.841 -4.411 1.248 H1 1PZ 39 1PZ H2 H2 H 0 1 N N N 6.462 59.000 52.705 -15.575 -3.500 -0.258 H2 1PZ 40 1PZ H3 H3 H 0 1 N N N 8.195 59.359 52.395 -14.673 -5.005 0.043 H3 1PZ 41 1PZ H4 H4 H 0 1 N N N 6.973 56.599 52.779 -14.415 -2.422 1.650 H4 1PZ 42 1PZ H5 H5 H 0 1 N N N 8.705 56.958 52.468 -13.513 -3.927 1.951 H5 1PZ 43 1PZ H6 H6 H 0 1 N N N 8.659 58.433 54.540 -12.522 -3.787 -0.317 H6 1PZ 44 1PZ H7 H7 H 0 1 N N N 7.028 57.765 54.885 -13.424 -2.282 -0.619 H7 1PZ 45 1PZ H8 H8 H 0 1 N N N 7.908 55.489 54.880 -12.263 -1.205 1.290 H8 1PZ 46 1PZ H9 H9 H 0 1 N N N 9.528 56.081 54.380 -11.361 -2.709 1.591 H9 1PZ 47 1PZ H10 H10 H 0 1 N N N 9.721 57.335 56.516 -10.370 -2.569 -0.678 H10 1PZ 48 1PZ H11 H11 H 0 1 N N N 8.109 56.721 57.016 -11.272 -1.064 -0.979 H11 1PZ 49 1PZ H12 H12 H 0 1 N N N 9.058 54.350 56.528 -10.111 0.013 0.929 H12 1PZ 50 1PZ H13 H13 H 0 1 N N N 10.673 55.136 56.495 -9.210 -1.492 1.230 H13 1PZ 51 1PZ H14 H14 H 0 1 N N N 10.264 54.301 58.734 -8.218 -1.351 -1.038 H14 1PZ 52 1PZ H15 H15 H 0 1 N N N 10.189 56.095 58.764 -9.120 0.153 -1.339 H15 1PZ 53 1PZ H16 H16 H 0 1 N N N 7.766 56.060 58.836 -7.960 1.231 0.569 H16 1PZ 54 1PZ H17 H17 H 0 1 N N N 7.733 54.285 58.561 -7.058 -0.274 0.870 H17 1PZ 55 1PZ H18 H18 H 0 1 N N N 9.056 53.980 60.675 -6.067 -0.134 -1.399 H18 1PZ 56 1PZ H19 H19 H 0 1 N N N 8.941 55.749 60.964 -6.969 1.371 -1.700 H19 1PZ 57 1PZ H20 H20 H 0 1 N N N 6.526 55.625 61.210 -5.808 2.448 0.208 H20 1PZ 58 1PZ H21 H21 H 0 1 N N N 6.503 53.913 60.666 -4.906 0.944 0.510 H21 1PZ 59 1PZ H22 H22 H 0 1 N N N 8.049 53.387 62.624 -3.915 1.084 -1.759 H22 1PZ 60 1PZ H23 H23 H 0 1 N N N 7.752 55.059 63.210 -4.817 2.589 -2.060 H23 1PZ 61 1PZ H24 H24 H 0 1 N N N 5.531 53.040 62.680 -3.657 3.666 -0.152 H24 1PZ 62 1PZ H25 H25 H 0 1 N N N 6.335 53.236 64.274 -2.754 2.161 0.149 H25 1PZ 63 1PZ H26 H26 H 0 1 N N N 5.299 55.728 62.984 -1.763 2.302 -2.119 H26 1PZ 64 1PZ H27 H27 H 0 1 N N N 4.077 54.554 63.581 -2.665 3.806 -2.420 H27 1PZ 65 1PZ H28 H28 H 0 1 N N N 4.760 55.991 65.641 -1.341 4.857 -0.403 H28 1PZ 66 1PZ H30 H30 H 0 1 N N N 7.245 54.008 65.144 0.399 2.731 -1.691 H30 1PZ 67 1PZ H32 H32 H 0 1 N N N 6.468 55.991 67.436 1.891 4.842 -1.196 H32 1PZ 68 1PZ H33 H33 H 0 1 N N N 6.915 54.528 69.053 0.158 5.104 1.115 H33 1PZ 69 1PZ H34 H34 H 0 1 N N N 9.262 55.208 66.568 1.439 3.051 1.234 H34 1PZ 70 1PZ H35 H35 H 0 1 N N N 9.093 54.977 69.044 2.807 5.019 1.755 H35 1PZ 71 1PZ H36 H36 H 0 1 N N N 10.242 56.230 68.465 3.853 3.582 1.664 H36 1PZ 72 1PZ H37 H37 H 0 1 N N N 9.019 55.135 71.718 6.733 4.170 0.482 H37 1PZ 73 1PZ H38 H38 H 0 1 N N N 6.588 57.668 71.611 6.599 7.017 -0.875 H38 1PZ 74 1PZ H39 H39 H 0 1 N N N 7.762 57.762 66.831 2.765 2.505 -1.310 H39 1PZ 75 1PZ H40 H40 H 0 1 N N N 10.221 59.293 64.568 2.802 -0.189 -1.392 H40 1PZ 76 1PZ H41 H41 H 0 1 N N N 8.780 59.586 65.599 4.447 0.412 -1.076 H41 1PZ 77 1PZ H42 H42 H 0 1 N N N 7.702 59.584 63.544 4.501 -0.856 1.054 H42 1PZ 78 1PZ H43 H43 H 0 1 N N N 7.716 57.810 63.822 2.855 -1.456 0.738 H43 1PZ 79 1PZ H44 H44 H 0 1 N N N 9.133 57.500 62.051 3.651 -2.538 -1.347 H44 1PZ 80 1PZ H45 H45 H 0 1 N N N 10.278 58.725 62.693 5.296 -1.937 -1.031 H45 1PZ 81 1PZ H46 H46 H 0 1 N N N 9.107 60.528 61.720 5.350 -3.205 1.100 H46 1PZ 82 1PZ H47 H47 H 0 1 N N N 7.568 59.606 61.636 3.704 -3.806 0.784 H47 1PZ 83 1PZ H48 H48 H 0 1 N N N 8.137 58.595 59.614 4.499 -4.887 -1.301 H48 1PZ 84 1PZ H49 H49 H 0 1 N N N 9.898 58.625 59.969 6.145 -4.286 -0.985 H49 1PZ 85 1PZ H50 H50 H 0 1 N N N 10.109 60.896 59.432 6.199 -5.554 1.145 H50 1PZ 86 1PZ H51 H51 H 0 1 N N N 8.419 61.268 59.912 4.553 -6.155 0.829 H51 1PZ 87 1PZ H52 H52 H 0 1 N N N 7.563 60.213 57.871 5.348 -7.237 -1.256 H52 1PZ 88 1PZ H53 H53 H 0 1 N N N 9.216 59.682 57.413 6.994 -6.636 -0.940 H53 1PZ 89 1PZ H54 H54 H 0 1 N N N 9.916 62.154 57.639 7.048 -7.904 1.191 H54 1PZ 90 1PZ H55 H55 H 0 1 N N N 8.163 62.540 57.717 5.402 -8.505 0.874 H55 1PZ 91 1PZ H56 H56 H 0 1 N N N 7.854 61.329 55.534 6.198 -9.586 -1.210 H56 1PZ 92 1PZ H57 H57 H 0 1 N N N 9.635 61.115 55.446 7.843 -8.985 -0.894 H57 1PZ 93 1PZ H58 H58 H 0 1 N N N 9.789 63.659 55.817 7.897 -10.253 1.236 H58 1PZ 94 1PZ H59 H59 H 0 1 N N N 8.029 63.700 55.461 6.251 -10.854 0.920 H59 1PZ 95 1PZ H60 H60 H 0 1 N N N 9.366 64.104 53.429 7.954 -12.527 0.248 H60 1PZ 96 1PZ H61 H61 H 0 1 N N N 10.198 62.530 53.665 7.047 -11.935 -1.165 H61 1PZ 97 1PZ H62 H62 H 0 1 N N N 8.438 62.571 53.309 8.692 -11.335 -0.849 H62 1PZ 98 # 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 1PZ CAS CAF SING N N 1 1PZ CAF CAG SING N N 2 1PZ CBL CBK SING N N 3 1PZ CAG CAH SING N N 4 1PZ CAH CAI SING N N 5 1PZ CBK CBJ SING N N 6 1PZ CBJ CBI SING N N 7 1PZ CAI CAJ SING N N 8 1PZ CAJ CAK SING N N 9 1PZ CBI CBH SING N N 10 1PZ CBH CBG SING N N 11 1PZ CAK CAL SING N N 12 1PZ CAL CAM SING N N 13 1PZ CBG CBF SING N N 14 1PZ CBF CBE SING N N 15 1PZ CAM CAN SING N N 16 1PZ CAN CAO SING N N 17 1PZ CBE CBD SING N N 18 1PZ CBD CBC SING N N 19 1PZ CAO CAP SING N N 20 1PZ CAP CAQ SING N N 21 1PZ CAQ CAE SING N N 22 1PZ CBC CAT SING N N 23 1PZ CAT CAU SING N N 24 1PZ OAV CAU DOUB N N 25 1PZ CAE CAD DOUB N E 26 1PZ CAU NAW SING N N 27 1PZ CAD CAC SING N N 28 1PZ NAW CAB SING N N 29 1PZ CAC CAB SING N N 30 1PZ CAC OAR SING N N 31 1PZ CAB CAA SING N N 32 1PZ CAA OBB SING N N 33 1PZ OBB PAX SING N N 34 1PZ OAZ PAX DOUB N N 35 1PZ PAX OAY SING N N 36 1PZ PAX OBA SING N N 37 1PZ CAS H1 SING N N 38 1PZ CAS H2 SING N N 39 1PZ CAS H3 SING N N 40 1PZ CAF H4 SING N N 41 1PZ CAF H5 SING N N 42 1PZ CAG H6 SING N N 43 1PZ CAG H7 SING N N 44 1PZ CAH H8 SING N N 45 1PZ CAH H9 SING N N 46 1PZ CAI H10 SING N N 47 1PZ CAI H11 SING N N 48 1PZ CAJ H12 SING N N 49 1PZ CAJ H13 SING N N 50 1PZ CAK H14 SING N N 51 1PZ CAK H15 SING N N 52 1PZ CAL H16 SING N N 53 1PZ CAL H17 SING N N 54 1PZ CAM H18 SING N N 55 1PZ CAM H19 SING N N 56 1PZ CAN H20 SING N N 57 1PZ CAN H21 SING N N 58 1PZ CAO H22 SING N N 59 1PZ CAO H23 SING N N 60 1PZ CAP H24 SING N N 61 1PZ CAP H25 SING N N 62 1PZ CAQ H26 SING N N 63 1PZ CAQ H27 SING N N 64 1PZ CAE H28 SING N N 65 1PZ CAD H30 SING N N 66 1PZ CAC H32 SING N N 67 1PZ OAR H33 SING N N 68 1PZ CAB H34 SING N N 69 1PZ CAA H35 SING N N 70 1PZ CAA H36 SING N N 71 1PZ OBA H37 SING N N 72 1PZ OAY H38 SING N N 73 1PZ NAW H39 SING N N 74 1PZ CAT H40 SING N N 75 1PZ CAT H41 SING N N 76 1PZ CBC H42 SING N N 77 1PZ CBC H43 SING N N 78 1PZ CBD H44 SING N N 79 1PZ CBD H45 SING N N 80 1PZ CBE H46 SING N N 81 1PZ CBE H47 SING N N 82 1PZ CBF H48 SING N N 83 1PZ CBF H49 SING N N 84 1PZ CBG H50 SING N N 85 1PZ CBG H51 SING N N 86 1PZ CBH H52 SING N N 87 1PZ CBH H53 SING N N 88 1PZ CBI H54 SING N N 89 1PZ CBI H55 SING N N 90 1PZ CBJ H56 SING N N 91 1PZ CBJ H57 SING N N 92 1PZ CBK H58 SING N N 93 1PZ CBK H59 SING N N 94 1PZ CBL H60 SING N N 95 1PZ CBL H61 SING N N 96 1PZ CBL H62 SING N N 97 # 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 1PZ SMILES ACDLabs 12.01 "O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCC" 1PZ InChI InChI 1.03 "InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1" 1PZ InChIKey InChI 1.03 KXEMZGPJXBKYJP-VARSQMIESA-N 1PZ SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC" 1PZ SMILES CACTVS 3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC" 1PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O" 1PZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCC)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 1PZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" 1PZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E,2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen 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 1PZ "Create component" 2013-04-23 RCSB 1PZ "Initial release" 2013-07-17 RCSB #