data_PD7 # _chem_comp.id PD7 _chem_comp.name "(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H33 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-07 _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 396.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PD7 _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 2ZE9 _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 PD7 "O''" 'O"' O 0 1 N N N -0.962 3.198 32.189 -2.842 -1.139 2.210 "O''" PD7 1 PD7 "C''" 'C"' C 0 1 N N N -0.760 3.920 31.243 -2.499 -0.711 1.134 "C''" PD7 2 PD7 "C1''" 'C1"' C 0 0 N N N -1.575 3.754 29.955 -3.438 -0.788 -0.042 "C1''" PD7 3 PD7 "C2''" 'C2"' C 0 0 N N N -2.111 5.008 29.242 -4.748 -1.447 0.393 "C2''" PD7 4 PD7 "C3''" 'C3"' C 0 0 N N N -2.754 6.097 30.117 -5.701 -1.526 -0.801 "C3''" PD7 5 PD7 "C4''" 'C4"' C 0 0 N N N -4.210 6.420 29.726 -7.011 -2.185 -0.366 "C4''" PD7 6 PD7 "C5''" 'C5"' C 0 0 N N N -4.751 7.647 30.464 -7.964 -2.264 -1.560 "C5''" PD7 7 PD7 "C6''" 'C6"' C 0 0 N N N -5.638 8.519 29.582 -9.274 -2.924 -1.125 "C6''" PD7 8 PD7 O3 O3 O 0 1 N N N 0.264 4.903 31.497 -1.283 -0.161 0.988 O3 PD7 9 PD7 C3 C3 C 0 1 N N N 0.721 5.069 32.844 -0.435 -0.115 2.165 C3 PD7 10 PD7 C2 C2 C 0 1 N N R 2.216 5.323 32.748 0.900 0.542 1.806 C2 PD7 11 PD7 C1 C1 C 0 1 N N N 2.979 4.898 34.002 0.642 1.916 1.186 C1 PD7 12 PD7 O3P O3P O 0 1 N N N 4.201 5.625 34.163 -0.242 1.778 0.072 O3P PD7 13 PD7 P P P 0 1 N N N 5.240 5.403 35.395 -0.731 3.026 -0.820 P PD7 14 PD7 O4P O4P O 0 1 N N N 4.416 5.071 36.625 -1.626 4.013 0.083 O4P PD7 15 PD7 O1P O1P O 0 1 N N N 6.134 4.249 34.978 0.449 3.759 -1.332 O1P PD7 16 PD7 O2P O2P O 0 1 N N N 5.995 6.693 35.470 -1.608 2.489 -2.059 O2P PD7 17 PD7 O2 O2 O 0 1 N N N 2.378 6.697 32.446 1.610 -0.294 0.854 O2 PD7 18 PD7 "C'" "C'" C 0 1 N N N 2.827 6.840 31.082 2.951 -0.253 0.888 "C'" PD7 19 PD7 "O'" "O'" O 0 1 N N N 3.256 5.847 30.515 3.513 0.458 1.687 "O'" PD7 20 PD7 "C1'" "C1'" C 0 1 N N N 2.777 8.201 30.398 3.755 -1.093 -0.071 "C1'" PD7 21 PD7 "C2'" "C2'" C 0 1 N N N 1.351 8.740 30.337 5.247 -0.862 0.177 "C2'" PD7 22 PD7 "C3'" "C3'" C 0 1 N N N 1.042 9.227 28.922 6.063 -1.715 -0.797 "C3'" PD7 23 PD7 "C4'" "C4'" C 0 1 N N N -0.455 9.069 28.596 7.555 -1.484 -0.549 "C4'" PD7 24 PD7 "C5'" "C5'" C 0 1 N N N -0.765 8.118 27.430 8.372 -2.337 -1.522 "C5'" PD7 25 PD7 "C6'" "C6'" C 0 1 N N N -1.793 8.674 26.447 9.864 -2.106 -1.275 "C6'" PD7 26 PD7 "H1''" 'H1"' H 0 0 N N N -0.917 3.245 29.235 -3.642 0.218 -0.411 "H1''" PD7 27 PD7 H1AA 'H1"A' H 0 0 N N N -2.481 3.220 30.277 -2.979 -1.379 -0.835 H1AA PD7 28 PD7 "H2''" 'H2"' H 0 0 N N N -1.257 5.473 28.727 -4.543 -2.453 0.761 "H2''" PD7 29 PD7 H2AA 'H2"A' H 0 0 N N N -2.922 4.645 28.594 -5.206 -0.856 1.186 H2AA PD7 30 PD7 "H3''" 'H3"' H 0 0 N N N -2.749 5.746 31.160 -5.905 -0.521 -1.170 "H3''" PD7 31 PD7 H3AA 'H3"A' H 0 0 N N N -2.167 7.017 29.976 -5.242 -2.117 -1.594 H3AA PD7 32 PD7 "H4''" 'H4"' H 0 0 N N N -4.246 6.618 28.645 -6.806 -3.191 0.002 "H4''" PD7 33 PD7 H4AA 'H4"A' H 0 0 N N N -4.834 5.557 30.002 -7.469 -1.594 0.427 H4AA PD7 34 PD7 "H5''" 'H5"' H 0 0 N N N -5.346 7.302 31.322 -8.168 -1.259 -1.929 "H5''" PD7 35 PD7 H5AA 'H5"A' H 0 0 N N N -3.890 8.255 30.778 -7.505 -2.855 -2.353 H5AA PD7 36 PD7 "H6''" 'H6"' H 0 0 N N N -6.583 8.729 30.105 -9.069 -3.929 -0.757 "H6''" PD7 37 PD7 H6AA 'H6"A' H 0 0 N N N -5.121 9.465 29.364 -9.732 -2.332 -0.333 H6AA PD7 38 PD7 H6AB 'H6"B' H 0 0 N N N -5.850 7.992 28.640 -9.953 -2.979 -1.976 H6AB PD7 39 PD7 H3 H3 H 0 1 N N N 0.213 5.918 33.325 -0.927 0.466 2.945 H3 PD7 40 PD7 H3A H3A H 0 1 N N N 0.502 4.181 33.455 -0.256 -1.128 2.524 H3A PD7 41 PD7 H2 H2 H 0 1 N N N 2.655 4.701 31.954 1.502 0.657 2.707 H2 PD7 42 PD7 H1 H1 H 0 1 N N N 2.342 5.084 34.880 0.190 2.572 1.930 H1 PD7 43 PD7 H1A H1A H 0 1 N N N 3.229 3.832 33.902 1.586 2.346 0.849 H1A PD7 44 PD7 HO4P HO4P H 0 0 N N N 4.988 5.002 37.380 -2.418 3.599 0.453 HO4P PD7 45 PD7 HO2P HO2P H 0 0 N N N 6.155 6.914 36.380 -1.937 3.188 -2.640 HO2P PD7 46 PD7 "H1'" "H1'" H 0 1 N N N 3.400 8.907 30.966 3.520 -2.146 0.083 "H1'" PD7 47 PD7 "H1'A" "H1'A" H 0 0 N N N 3.150 8.087 29.369 3.509 -0.812 -1.095 "H1'A" PD7 48 PD7 "H2'" "H2'" H 0 1 N N N 0.647 7.940 30.609 5.482 0.191 0.022 "H2'" PD7 49 PD7 "H2'A" "H2'A" H 0 0 N N N 1.249 9.579 31.041 5.493 -1.143 1.201 "H2'A" PD7 50 PD7 "H3'" "H3'" H 0 1 N N N 1.314 10.290 28.843 5.828 -2.768 -0.642 "H3'" PD7 51 PD7 "H3'A" "H3'A" H 0 0 N N N 1.622 8.622 28.209 5.817 -1.434 -1.821 "H3'A" PD7 52 PD7 "H4'" "H4'" H 0 1 N N N -0.953 8.672 29.493 7.791 -0.431 -0.703 "H4'" PD7 53 PD7 "H4'A" "H4'A" H 0 0 N N N -0.815 10.063 28.292 7.802 -1.765 0.475 "H4'A" PD7 54 PD7 "H5'" "H5'" H 0 1 N N N 0.170 7.934 26.880 8.136 -3.390 -1.368 "H5'" PD7 55 PD7 "H5'A" "H5'A" H 0 0 N N N -1.191 7.201 27.862 8.125 -2.056 -2.546 "H5'A" PD7 56 PD7 "H6'" "H6'" H 0 1 N N N -2.757 8.808 26.960 10.099 -1.053 -1.429 "H6'" PD7 57 PD7 "H6'A" "H6'A" H 0 0 N N N -1.445 9.644 26.062 10.110 -2.387 -0.251 "H6'A" PD7 58 PD7 "H6'B" "H6'B" H 0 0 N N N -1.918 7.971 25.610 10.445 -2.714 -1.968 "H6'B" PD7 59 # 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 PD7 "C''" "O''" DOUB N N 1 PD7 "C1''" "C''" SING N N 2 PD7 "C''" O3 SING N N 3 PD7 "C2''" "C1''" SING N N 4 PD7 "C1''" "H1''" SING N N 5 PD7 "C1''" H1AA SING N N 6 PD7 "C2''" "C3''" SING N N 7 PD7 "C2''" "H2''" SING N N 8 PD7 "C2''" H2AA SING N N 9 PD7 "C4''" "C3''" SING N N 10 PD7 "C3''" "H3''" SING N N 11 PD7 "C3''" H3AA SING N N 12 PD7 "C4''" "C5''" SING N N 13 PD7 "C4''" "H4''" SING N N 14 PD7 "C4''" H4AA SING N N 15 PD7 "C6''" "C5''" SING N N 16 PD7 "C5''" "H5''" SING N N 17 PD7 "C5''" H5AA SING N N 18 PD7 "C6''" "H6''" SING N N 19 PD7 "C6''" H6AA SING N N 20 PD7 "C6''" H6AB SING N N 21 PD7 O3 C3 SING N N 22 PD7 C2 C3 SING N N 23 PD7 C3 H3 SING N N 24 PD7 C3 H3A SING N N 25 PD7 O2 C2 SING N N 26 PD7 C2 C1 SING N N 27 PD7 C2 H2 SING N N 28 PD7 C1 O3P SING N N 29 PD7 C1 H1 SING N N 30 PD7 C1 H1A SING N N 31 PD7 O3P P SING N N 32 PD7 O1P P DOUB N N 33 PD7 P O2P SING N N 34 PD7 P O4P SING N N 35 PD7 O4P HO4P SING N N 36 PD7 O2P HO2P SING N N 37 PD7 "C'" O2 SING N N 38 PD7 "C1'" "C'" SING N N 39 PD7 "O'" "C'" DOUB N N 40 PD7 "C2'" "C1'" SING N N 41 PD7 "C1'" "H1'" SING N N 42 PD7 "C1'" "H1'A" SING N N 43 PD7 "C3'" "C2'" SING N N 44 PD7 "C2'" "H2'" SING N N 45 PD7 "C2'" "H2'A" SING N N 46 PD7 "C4'" "C3'" SING N N 47 PD7 "C3'" "H3'" SING N N 48 PD7 "C3'" "H3'A" SING N N 49 PD7 "C5'" "C4'" SING N N 50 PD7 "C4'" "H4'" SING N N 51 PD7 "C4'" "H4'A" SING N N 52 PD7 "C6'" "C5'" SING N N 53 PD7 "C5'" "H5'" SING N N 54 PD7 "C5'" "H5'A" SING N N 55 PD7 "C6'" "H6'" SING N N 56 PD7 "C6'" "H6'A" SING N N 57 PD7 "C6'" "H6'B" SING N N 58 # 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 PD7 SMILES ACDLabs 10.04 "O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O" PD7 SMILES_CANONICAL CACTVS 3.341 "CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC" PD7 SMILES CACTVS 3.341 "CCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCC" PD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC" PD7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC" PD7 InChI InChI 1.03 "InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1" PD7 InChIKey InChI 1.03 JAXUAGQDLYDLQB-OAHLLOKOSA-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 PD7 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate" PD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-heptanoyloxy-3-phosphonooxy-propan-2-yl] heptanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PD7 "Create component" 2007-12-07 RCSB PD7 "Modify descriptor" 2011-06-04 RCSB #