data_LK7 # _chem_comp.id LK7 _chem_comp.name "(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 265.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LK7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LK7 C1 C1 C 0 1 N N N 17.972 20.385 26.593 -4.174 0.723 -1.573 C1 LK7 1 LK7 C2 C2 C 0 1 N N N 18.797 19.909 25.390 -3.861 0.354 -0.145 C2 LK7 2 LK7 C3 C3 C 0 1 N N N 18.395 20.066 24.084 -2.643 -0.085 0.179 C3 LK7 3 LK7 C4 C4 C 0 1 N N N 18.326 18.894 23.236 -2.340 -0.443 1.564 C4 LK7 4 LK7 O1 O1 O 0 1 N N N 18.517 19.091 22.042 -1.232 -0.842 1.859 O1 LK7 5 LK7 C5 C5 C 0 1 N N R 18.161 21.493 23.512 -1.581 -0.212 -0.882 C5 LK7 6 LK7 N1 N1 N 0 1 N N N 18.116 22.327 24.761 -0.838 -1.473 -0.720 N1 LK7 7 LK7 C6 C6 C 0 1 N N N 17.611 23.440 24.331 0.473 -1.187 -0.341 C6 LK7 8 LK7 C7 C7 C 0 1 N N N 17.963 24.781 24.915 1.482 -2.226 -0.059 C7 LK7 9 LK7 O2 O2 O 0 1 N N N 18.205 25.779 24.237 2.608 -1.906 0.267 O2 LK7 10 LK7 O3 O3 O 0 1 N N N 18.046 24.875 26.157 1.154 -3.529 -0.163 O3 LK7 11 LK7 C8 C8 C 0 1 N N N 16.701 23.181 23.499 0.720 0.105 -0.259 C8 LK7 12 LK7 C9 C9 C 0 1 N N S 16.597 21.810 23.356 -0.515 0.874 -0.707 C9 LK7 13 LK7 C10 C10 C 0 1 N N N 15.548 21.178 24.255 -0.860 1.844 0.424 C10 LK7 14 LK7 C11 C11 C 0 1 N N N 14.192 21.868 24.012 0.378 2.695 0.725 C11 LK7 15 LK7 C12 C12 C 0 1 N N N 14.367 23.422 24.035 1.520 1.839 1.266 C12 LK7 16 LK7 C13 C13 C 0 1 N N S 15.518 23.952 23.150 1.969 0.819 0.206 C13 LK7 17 LK7 O4 O4 O 0 1 N N N 15.142 24.113 21.786 2.585 1.494 -0.893 O4 LK7 18 LK7 C14 C14 C 0 1 N N N 14.812 25.397 22.081 4.005 1.609 -0.782 C14 LK7 19 LK7 H11 1H1 H 0 1 N N N 18.630 20.499 27.467 -3.510 1.526 -1.894 H11 LK7 20 LK7 H12 2H1 H 0 1 N N N 17.505 21.353 26.357 -4.029 -0.147 -2.213 H12 LK7 21 LK7 H13A 3H1 H 0 0 N N N 17.190 19.645 26.817 -5.209 1.057 -1.643 H13A LK7 22 LK7 H2 H2 H 0 1 N N N 19.744 19.425 25.579 -4.622 0.445 0.615 H2 LK7 23 LK7 H4 H4 H 0 1 N N N 18.120 17.910 23.631 -3.101 -0.352 2.325 H4 LK7 24 LK7 H5 H5 H 0 1 N N N 18.831 21.622 22.649 -2.026 -0.154 -1.876 H5 LK7 25 LK7 HN1 HN1 H 0 1 N N N 17.548 21.908 25.470 -1.203 -2.362 -0.856 HN1 LK7 26 LK7 HO3 HO3 H 0 1 N N N 18.299 25.760 26.392 1.849 -4.173 0.031 HO3 LK7 27 LK7 H9 H9 H 0 1 N N N 16.180 21.372 22.437 -0.333 1.400 -1.645 H9 LK7 28 LK7 H101 1H10 H 0 0 N N N 15.463 20.106 24.024 -1.684 2.489 0.117 H101 LK7 29 LK7 H102 2H10 H 0 0 N N N 15.841 21.300 25.308 -1.146 1.283 1.314 H102 LK7 30 LK7 H111 1H11 H 0 0 N N N 13.800 21.562 23.031 0.704 3.188 -0.191 H111 LK7 31 LK7 H112 2H11 H 0 0 N N N 13.490 21.573 24.806 0.119 3.453 1.464 H112 LK7 32 LK7 H121 1H12 H 0 0 N N N 13.430 23.871 23.674 2.361 2.482 1.528 H121 LK7 33 LK7 H122 2H12 H 0 0 N N N 14.614 23.696 25.071 1.184 1.308 2.157 H122 LK7 34 LK7 H13 H13 H 0 1 N N N 15.787 25.000 23.350 2.666 0.105 0.645 H13 LK7 35 LK7 H141 1H14 H 0 0 N N N 14.723 25.512 23.171 4.256 2.167 0.120 H141 LK7 36 LK7 H142 2H14 H 0 0 N N N 15.594 26.072 21.704 4.447 0.614 -0.728 H142 LK7 37 LK7 H143 3H14 H 0 0 N N N 13.852 25.647 21.606 4.397 2.133 -1.654 H143 LK7 38 # 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 LK7 C1 C2 SING N N 1 LK7 C1 H11 SING N N 2 LK7 C1 H12 SING N N 3 LK7 C1 H13A SING N N 4 LK7 C2 C3 DOUB N E 5 LK7 C2 H2 SING N N 6 LK7 C3 C4 SING N N 7 LK7 C3 C5 SING N N 8 LK7 C4 O1 DOUB N N 9 LK7 C4 H4 SING N N 10 LK7 C5 C9 SING N N 11 LK7 C5 N1 SING N N 12 LK7 C5 H5 SING N N 13 LK7 N1 C6 SING N N 14 LK7 N1 HN1 SING N N 15 LK7 C6 C8 DOUB N N 16 LK7 C6 C7 SING N N 17 LK7 C7 O2 DOUB N N 18 LK7 C7 O3 SING N N 19 LK7 O3 HO3 SING N N 20 LK7 C8 C13 SING N N 21 LK7 C8 C9 SING N N 22 LK7 C9 C10 SING N N 23 LK7 C9 H9 SING N N 24 LK7 C10 C11 SING N N 25 LK7 C10 H101 SING N N 26 LK7 C10 H102 SING N N 27 LK7 C11 C12 SING N N 28 LK7 C11 H111 SING N N 29 LK7 C11 H112 SING N N 30 LK7 C12 C13 SING N N 31 LK7 C12 H121 SING N N 32 LK7 C12 H122 SING N N 33 LK7 C13 O4 SING N N 34 LK7 C13 H13 SING N N 35 LK7 O4 C14 SING N N 36 LK7 C14 H141 SING N N 37 LK7 C14 H142 SING N N 38 LK7 C14 H143 SING N N 39 # 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 LK7 SMILES ACDLabs 10.04 "O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O" LK7 SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1CCC[C@@H]2[C@@H](NC(=C12)C(O)=O)C(=C/C)\C=O" LK7 SMILES CACTVS 3.341 "CO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)C(=CC)C=O" LK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC=C(C=O)[C@H]1[C@H]2CCC[C@@H](C2=C(N1)C(=O)O)OC" LK7 SMILES "OpenEye OEToolkits" 1.5.0 "CC=C(C=O)C1C2CCCC(C2=C(N1)C(=O)O)OC" LK7 InChI InChI 1.03 "InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1" LK7 InChIKey InChI 1.03 ZYKSDPVHVMSKIL-IIHMJNQGSA-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 LK7 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid" LK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,3aS,7S)-7-methoxy-3-(1-oxobut-2-en-2-yl)-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic 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 LK7 "Create component" 2007-06-15 PDBJ LK7 "Modify descriptor" 2011-06-04 RCSB #