data_GPT # _chem_comp.id GPT _chem_comp.name "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-30 _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 299.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GPT _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 3GPT _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 GPT C1 C1 C 0 1 N N N 43.288 -144.107 57.505 4.098 1.386 0.428 C1 GPT 1 GPT C2 C2 C 0 1 N N N 44.783 -143.689 57.517 3.442 0.021 0.209 C2 GPT 2 GPT C3 C3 C 0 1 N N R 45.114 -142.295 58.208 1.931 0.142 0.419 C3 GPT 3 GPT C4 C4 C 0 1 N N S 44.944 -142.184 59.740 1.259 -1.248 0.326 C4 GPT 4 GPT C6 C6 C 0 1 N N N 46.246 -142.730 60.446 1.014 -1.831 1.719 C6 GPT 5 GPT F21 F21 F 0 1 N N N 43.157 -145.316 56.862 5.479 1.276 0.236 F21 GPT 6 GPT C19 C19 C 0 1 N N N 44.256 -141.137 57.756 1.302 0.934 -0.706 C19 GPT 7 GPT O20 O20 O 0 1 N N N 43.816 -141.007 56.615 1.742 1.970 -1.157 O20 GPT 8 GPT N18 N18 N 0 1 N N N 44.029 -140.312 58.765 0.184 0.322 -1.134 N18 GPT 9 GPT C7 C7 C 0 1 N N R 44.594 -140.665 60.051 -0.075 -0.906 -0.373 C7 GPT 10 GPT C16 C16 C 0 1 N N N 43.502 -140.619 61.079 -0.477 -2.022 -1.304 C16 GPT 11 GPT O17 O17 O 0 1 N N N 42.401 -140.181 60.817 -1.523 -2.602 -1.136 O17 GPT 12 GPT C8 C8 C 0 1 N N S 45.783 -139.632 60.386 -1.171 -0.664 0.667 C8 GPT 13 GPT O15 O15 O 0 1 N N N 46.891 -139.936 59.493 -0.751 0.360 1.571 O15 GPT 14 GPT C9 C9 C 0 1 N N S 45.503 -138.067 60.181 -2.456 -0.225 -0.039 C9 GPT 15 GPT C14 C14 C 0 1 N N N 44.269 -137.499 61.057 -3.629 -0.315 0.940 C14 GPT 16 GPT C13 C13 C 0 1 N N N 44.338 -135.981 61.305 -4.846 0.367 0.304 C13 GPT 17 GPT C12 C12 C 0 1 N N N 45.637 -135.664 62.103 -4.559 1.867 0.198 C12 GPT 18 GPT C11 C11 C 0 1 N N N 46.854 -136.211 61.375 -3.215 2.093 -0.429 C11 GPT 19 GPT C10 C10 C 0 1 N N N 46.759 -137.259 60.521 -2.298 1.185 -0.528 C10 GPT 20 GPT O5 O5 O 0 1 N N N 43.904 -143.019 60.227 2.040 -2.142 -0.469 O5 GPT 21 GPT H1 H1 H 0 1 N N N 42.924 -144.200 58.539 3.688 2.104 -0.283 H1 GPT 22 GPT H1A H1A H 0 1 N N N 42.697 -143.344 56.977 3.898 1.726 1.444 H1A GPT 23 GPT H2 H2 H 0 1 N N N 45.336 -144.466 58.065 3.641 -0.319 -0.807 H2 GPT 24 GPT H2A H2A H 0 1 N N N 45.071 -143.576 56.461 3.851 -0.697 0.919 H2A GPT 25 GPT H3 H3 H 0 1 N N N 46.169 -142.250 57.901 1.716 0.606 1.381 H3 GPT 26 GPT H6 H6 H 0 1 N N N 47.043 -142.857 59.699 0.382 -1.151 2.292 H6 GPT 27 GPT H6A H6A H 0 1 N N N 46.574 -142.014 61.214 0.517 -2.797 1.626 H6A GPT 28 GPT H6B H6B H 0 1 N N N 46.028 -143.700 60.917 1.967 -1.961 2.232 H6B GPT 29 GPT HN18 HN18 H 0 0 N N N 43.489 -139.479 58.645 -0.379 0.649 -1.852 HN18 GPT 30 GPT H16 H16 H 0 1 N N N 43.701 -140.984 62.076 0.171 -2.302 -2.121 H16 GPT 31 GPT H8 H8 H 0 1 N N N 45.955 -139.775 61.463 -1.357 -1.584 1.221 H8 GPT 32 GPT HO15 HO15 H 0 0 N N N 46.571 -140.002 58.601 -0.568 1.209 1.146 HO15 GPT 33 GPT H9 H9 H 0 1 N N N 45.228 -137.951 59.122 -2.643 -0.882 -0.889 H9 GPT 34 GPT H14 H14 H 0 1 N N N 43.336 -137.715 60.515 -3.859 -1.362 1.141 H14 GPT 35 GPT H14A H14A H 0 0 N N N 44.314 -137.992 62.040 -3.369 0.191 1.870 H14A GPT 36 GPT H13 H13 H 0 1 N N N 44.354 -135.448 60.343 -5.018 -0.044 -0.691 H13 GPT 37 GPT H13A H13A H 0 0 N N N 43.458 -135.655 61.878 -5.725 0.205 0.928 H13A GPT 38 GPT H12 H12 H 0 1 N N N 45.739 -134.574 62.208 -5.328 2.339 -0.414 H12 GPT 39 GPT H12A H12A H 0 0 N N N 45.571 -136.137 63.094 -4.572 2.308 1.195 H12A GPT 40 GPT H11 H11 H 0 1 N N N 47.818 -135.753 61.542 -2.999 3.076 -0.822 H11 GPT 41 GPT H10 H10 H 0 1 N N N 47.671 -137.558 60.025 -1.362 1.458 -0.991 H10 GPT 42 GPT HO5 HO5 H 0 1 N N N 44.051 -143.205 61.147 2.925 -2.311 -0.117 HO5 GPT 43 # 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 GPT C1 C2 SING N N 1 GPT C1 F21 SING N N 2 GPT C2 C3 SING N N 3 GPT C3 C4 SING N N 4 GPT C3 C19 SING N N 5 GPT C4 C6 SING N N 6 GPT C4 C7 SING N N 7 GPT C4 O5 SING N N 8 GPT C19 O20 DOUB N N 9 GPT C19 N18 SING N N 10 GPT N18 C7 SING N N 11 GPT C7 C16 SING N N 12 GPT C7 C8 SING N N 13 GPT C16 O17 DOUB N N 14 GPT C8 O15 SING N N 15 GPT C8 C9 SING N N 16 GPT C9 C14 SING N N 17 GPT C9 C10 SING N N 18 GPT C14 C13 SING N N 19 GPT C13 C12 SING N N 20 GPT C12 C11 SING N N 21 GPT C11 C10 DOUB N N 22 GPT C1 H1 SING N N 23 GPT C1 H1A SING N N 24 GPT C2 H2 SING N N 25 GPT C2 H2A SING N N 26 GPT C3 H3 SING N N 27 GPT C6 H6 SING N N 28 GPT C6 H6A SING N N 29 GPT C6 H6B SING N N 30 GPT N18 HN18 SING N N 31 GPT C16 H16 SING N N 32 GPT C8 H8 SING N N 33 GPT O15 HO15 SING N N 34 GPT C9 H9 SING N N 35 GPT C14 H14 SING N N 36 GPT C14 H14A SING N N 37 GPT C13 H13 SING N N 38 GPT C13 H13A SING N N 39 GPT C12 H12 SING N N 40 GPT C12 H12A SING N N 41 GPT C11 H11 SING N N 42 GPT C10 H10 SING N N 43 GPT O5 HO5 SING N N 44 # 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 GPT SMILES ACDLabs 10.04 "O=CC1(NC(=O)C(C1(O)C)CCF)C(O)C2C=CCCC2" GPT SMILES_CANONICAL CACTVS 3.341 "C[C@]1(O)[C@@H](CCF)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2" GPT SMILES CACTVS 3.341 "C[C]1(O)[CH](CCF)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2" GPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCF)O" GPT SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCF)O" GPT InChI InChI 1.03 "InChI=1S/C15H22FNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,19,21H,2,4,6-8H2,1H3,(H,17,20)/t10-,11+,12+,14+,15-/m1/s1" GPT InChIKey InChI 1.03 XVSPEIROBXUXKM-FUQNVFFISA-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 GPT "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde" GPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxo-pyrrolidine-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GPT "Create component" 2009-03-30 RCSB GPT "Modify descriptor" 2011-06-04 RCSB #