data_E2P # _chem_comp.id E2P _chem_comp.name "PROSTAGLANDIN B2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-08 _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 334.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2P _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 1CZ2 _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 E2P C1 C1 C 0 1 N N N -3.879 -2.255 1.428 8.501 3.356 1.368 C1 E2P 1 E2P C2 C2 C 0 1 N N N -2.791 -2.681 0.403 7.429 3.059 0.317 C2 E2P 2 E2P C3 C3 C 0 1 N N N -3.119 -2.347 -1.086 6.634 1.821 0.736 C3 E2P 3 E2P C4 C4 C 0 1 N N N -2.730 -0.904 -1.508 5.562 1.524 -0.314 C4 E2P 4 E2P C5 C5 C 0 1 N N N -3.702 0.196 -0.981 4.767 0.286 0.104 C5 E2P 5 E2P C6 C6 C 0 1 N N R -2.971 1.357 -0.251 3.695 -0.011 -0.946 C6 E2P 6 E2P O6 O6 O 0 1 N N N -2.533 0.960 1.061 4.322 -0.364 -2.181 O6 E2P 7 E2P C7 C7 C 0 1 N N N -1.886 1.894 -1.158 2.833 -1.155 -0.475 C7 E2P 8 E2P C8 C8 C 0 1 N N N -0.573 1.766 -0.933 1.521 -0.976 -0.304 C8 E2P 9 E2P C9 C9 C 0 1 N N N 0.461 2.261 -1.859 0.685 -2.084 0.152 C9 E2P 10 E2P C10 C10 C 0 1 N N N 0.167 3.204 -2.997 1.181 -3.478 0.458 C10 E2P 11 E2P C11 C11 C 0 1 N N N 1.563 3.608 -3.546 -0.076 -4.252 0.897 C11 E2P 12 E2P C12 C12 C 0 1 N N N 2.458 2.623 -2.861 -1.191 -3.235 0.796 C12 E2P 13 E2P O12 O12 O 0 1 N N N 3.623 2.426 -3.159 -2.361 -3.437 1.051 O12 E2P 14 E2P C13 C13 C 0 1 N N N 1.752 1.927 -1.790 -0.646 -2.020 0.359 C13 E2P 15 E2P C14 C14 C 0 1 N N N 2.367 1.002 -0.778 -1.462 -0.773 0.141 C14 E2P 16 E2P C15 C15 C 0 1 N N N 2.263 1.663 0.576 -2.064 -0.800 -1.240 C15 E2P 17 E2P C16 C16 C 0 1 N N N 2.602 1.110 1.745 -3.351 -0.618 -1.398 C16 E2P 18 E2P C17 C17 C 0 1 N N N 3.095 -0.303 1.893 -4.204 -0.213 -0.224 C17 E2P 19 E2P C18 C18 C 0 1 N N N 2.226 -0.983 2.986 -4.995 1.048 -0.579 C18 E2P 20 E2P C19 C19 C 0 1 N N N 2.479 -2.509 3.086 -5.861 1.460 0.614 C19 E2P 21 E2P C20 C20 C 0 1 N N N 3.877 -2.834 3.541 -6.640 2.701 0.264 C20 E2P 22 E2P O21 O21 O 0 1 N N N 3.979 -3.874 4.355 -6.516 3.205 -0.827 O21 E2P 23 E2P O20 O20 O 0 1 N N N 4.872 -2.218 3.201 -7.473 3.247 1.164 O20 E2P 24 E2P H13 H13 H 0 1 N N N -3.425 -2.154 2.425 9.068 4.238 1.069 H13 E2P 25 E2P H11 H11 H 0 1 N N N -4.670 -3.019 1.461 8.026 3.538 2.331 H11 E2P 26 E2P H12 H12 H 0 1 N N N -4.312 -1.291 1.123 9.175 2.503 1.451 H12 E2P 27 E2P H21 H21 H 0 1 N N N -2.718 -3.777 0.466 6.756 3.912 0.234 H21 E2P 28 E2P H22 H22 H 0 1 N N N -1.861 -2.155 0.666 7.905 2.877 -0.646 H22 E2P 29 E2P H31 H31 H 0 1 N N N -4.209 -2.433 -1.202 7.308 0.968 0.819 H31 E2P 30 E2P H32 H32 H 0 1 N N N -2.562 -3.050 -1.723 6.158 2.003 1.700 H32 E2P 31 E2P H41 H41 H 0 1 N N N -2.772 -0.869 -2.607 4.889 2.377 -0.397 H41 E2P 32 E2P H42 H42 H 0 1 N N N -1.728 -0.692 -1.107 6.038 1.342 -1.278 H42 E2P 33 E2P H51 H51 H 0 1 N N N -4.375 -0.280 -0.253 5.440 -0.567 0.187 H51 E2P 34 E2P H52 H52 H 0 1 N N N -4.245 0.616 -1.840 4.291 0.468 1.068 H52 E2P 35 E2P H6 H6 H 0 1 N N N -3.660 2.192 -0.054 3.075 0.874 -1.093 H6 E2P 36 E2P HO6 HO6 H 0 1 N N N -1.587 0.873 1.067 4.859 -1.149 -2.007 HO6 E2P 37 E2P H7 H7 H 0 1 N N N -2.193 2.418 -2.051 3.277 -2.119 -0.276 H7 E2P 38 E2P H8 H8 H 0 1 N N N -0.255 1.274 -0.026 1.077 -0.012 -0.504 H8 E2P 39 E2P H101 H101 H 0 0 N N N -0.418 4.077 -2.671 1.617 -3.936 -0.430 H101 E2P 40 E2P H102 H102 H 0 0 N N N -0.436 2.711 -3.774 1.910 -3.447 1.267 H102 E2P 41 E2P H78 H78 H 0 1 N N N 1.829 4.657 -3.351 0.028 -4.604 1.923 H78 E2P 42 E2P H79 H79 H 0 1 N N N 1.617 3.525 -4.641 -0.260 -5.088 0.222 H79 E2P 43 E2P H141 H141 H 0 0 N N N 3.420 0.806 -1.029 -2.259 -0.726 0.883 H141 E2P 44 E2P H142 H142 H 0 0 N N N 1.831 0.042 -0.771 -0.821 0.103 0.241 H142 E2P 45 E2P H15 H15 H 0 1 N N N 1.881 2.673 0.602 -1.433 -0.970 -2.101 H15 E2P 46 E2P H16 H16 H 0 1 N N N 2.517 1.714 2.636 -3.802 -0.758 -2.370 H16 E2P 47 E2P H171 H171 H 0 0 N N N 4.157 -0.316 2.178 -4.896 -1.019 0.019 H171 E2P 48 E2P H172 H172 H 0 0 N N N 2.996 -0.842 0.939 -3.566 -0.011 0.637 H172 E2P 49 E2P H181 H181 H 0 0 N N N 1.170 -0.836 2.714 -4.304 1.855 -0.821 H181 E2P 50 E2P H182 H182 H 0 0 N N N 2.468 -0.526 3.957 -5.634 0.846 -1.439 H182 E2P 51 E2P H191 H191 H 0 0 N N N 2.345 -2.938 2.082 -6.553 0.653 0.856 H191 E2P 52 E2P H192 H192 H 0 0 N N N 1.769 -2.933 3.812 -5.223 1.661 1.474 H192 E2P 53 E2P HXT HXT H 0 1 N N N 5.639 -2.607 3.604 -7.973 4.044 0.940 HXT E2P 54 # 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 E2P C1 C2 SING N N 1 E2P C1 H13 SING N N 2 E2P C1 H11 SING N N 3 E2P C1 H12 SING N N 4 E2P C2 C3 SING N N 5 E2P C2 H21 SING N N 6 E2P C2 H22 SING N N 7 E2P C3 C4 SING N N 8 E2P C3 H31 SING N N 9 E2P C3 H32 SING N N 10 E2P C4 C5 SING N N 11 E2P C4 H41 SING N N 12 E2P C4 H42 SING N N 13 E2P C5 C6 SING N N 14 E2P C5 H51 SING N N 15 E2P C5 H52 SING N N 16 E2P C6 O6 SING N N 17 E2P C6 C7 SING N N 18 E2P C6 H6 SING N N 19 E2P O6 HO6 SING N N 20 E2P C7 C8 DOUB N E 21 E2P C7 H7 SING N N 22 E2P C8 C9 SING N N 23 E2P C8 H8 SING N N 24 E2P C9 C10 SING N N 25 E2P C9 C13 DOUB N N 26 E2P C10 C11 SING N N 27 E2P C10 H101 SING N N 28 E2P C10 H102 SING N N 29 E2P C11 C12 SING N N 30 E2P C11 H78 SING N N 31 E2P C11 H79 SING N N 32 E2P C12 O12 DOUB N N 33 E2P C12 C13 SING N N 34 E2P C13 C14 SING N N 35 E2P C14 C15 SING N N 36 E2P C14 H141 SING N N 37 E2P C14 H142 SING N N 38 E2P C15 C16 DOUB N Z 39 E2P C15 H15 SING N N 40 E2P C16 C17 SING N N 41 E2P C16 H16 SING N N 42 E2P C17 C18 SING N N 43 E2P C17 H171 SING N N 44 E2P C17 H172 SING N N 45 E2P C18 C19 SING N N 46 E2P C18 H181 SING N N 47 E2P C18 H182 SING N N 48 E2P C19 C20 SING N N 49 E2P C19 H191 SING N N 50 E2P C19 H192 SING N N 51 E2P C20 O21 DOUB N N 52 E2P C20 O20 SING N N 53 E2P O20 HXT SING N N 54 # 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 E2P SMILES ACDLabs 10.04 "O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(=O)O" E2P SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1" E2P SMILES CACTVS 3.341 "CCCCC[CH](O)C=CC1=C(CC=CCCCC(O)=O)C(=O)CC1" E2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C/CCCC(=O)O)O" E2P SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O" E2P InChI InChI 1.03 "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1" E2P InChIKey InChI 1.03 PRFXRIUZNKLRHM-RYPCXPIFSA-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 E2P "SYSTEMATIC NAME" ACDLabs 10.04 "(5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid" E2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-7-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]hept-5-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2P "Create component" 2000-09-08 RCSB E2P "Modify descriptor" 2011-06-04 RCSB #