data_L6J # _chem_comp.id L6J _chem_comp.name "[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2020-02-07 _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 306.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6J _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 6NWG _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 L6J C10 C1 C 0 1 N N R -6.470 -23.350 43.491 0.432 1.228 0.014 C10 L6J 1 L6J C13 C2 C 0 1 N N N -7.508 -23.663 45.582 1.815 3.170 -0.405 C13 L6J 2 L6J C15 C3 C 0 1 N N N -3.944 -23.117 44.529 2.438 -0.182 0.583 C15 L6J 3 L6J C17 C4 C 0 1 N N N -2.998 -22.689 45.664 3.765 -0.691 0.080 C17 L6J 4 L6J C22 C5 C 0 1 N N N -7.045 -18.959 41.782 -3.980 -1.923 -1.934 C22 L6J 5 L6J C01 C6 C 0 1 Y N N -6.783 -20.813 40.525 -3.052 -0.396 -0.370 C01 L6J 6 L6J C02 C7 C 0 1 Y N N -7.068 -20.734 39.157 -4.280 -0.393 0.273 C02 L6J 7 L6J C03 C8 C 0 1 Y N N -7.704 -21.767 38.504 -4.466 0.373 1.407 C03 L6J 8 L6J C04 C9 C 0 1 Y N N -8.051 -22.876 39.246 -3.431 1.144 1.911 C04 L6J 9 L6J C05 C10 C 0 1 Y N N -7.778 -22.960 40.615 -2.203 1.155 1.287 C05 L6J 10 L6J C06 C11 C 0 1 Y N N -7.141 -21.934 41.279 -1.999 0.384 0.137 C06 L6J 11 L6J C08 C12 C 0 1 N N N -6.849 -22.072 42.823 -0.694 0.390 -0.535 C08 L6J 12 L6J C11 C13 C 0 1 N N R -5.454 -22.916 44.810 1.792 0.700 -0.487 C11 L6J 13 L6J C12 C14 C 0 1 N N N -7.625 -23.833 44.003 0.356 2.671 -0.544 C12 L6J 14 L6J C14 C15 C 0 1 N N N -5.901 -23.635 45.822 2.672 1.935 -0.753 C14 L6J 15 L6J C16 C16 C 0 1 N N N -3.452 -22.410 43.262 1.534 -1.350 0.883 C16 L6J 16 L6J O07 O1 O 0 1 N N N -6.143 -19.736 41.128 -2.866 -1.152 -1.481 O07 L6J 17 L6J O09 O2 O 0 1 N N N -6.933 -21.172 43.557 -0.521 -0.280 -1.531 O09 L6J 18 L6J O18 O3 O 0 1 N N N -3.446 -22.324 46.792 4.154 -0.379 -1.020 O18 L6J 19 L6J O19 O4 O 0 1 N N N -1.742 -22.688 45.446 4.514 -1.490 0.856 O19 L6J 20 L6J O20 O5 O 0 1 N N N -3.440 -23.002 42.149 1.927 -2.479 0.708 O20 L6J 21 L6J O21 O6 O 0 1 N N N -3.031 -21.228 43.344 0.292 -1.135 1.346 O21 L6J 22 L6J H1 H1 H 0 1 N N N -5.931 -24.036 42.821 0.403 1.239 1.104 H1 L6J 23 L6J H3 H3 H 0 1 N N N -7.975 -22.724 45.915 2.011 3.980 -1.107 H3 L6J 24 L6J H4 H4 H 0 1 N N N -7.973 -24.510 46.107 2.012 3.494 0.617 H4 L6J 25 L6J H5 H5 H 0 1 N N N -3.791 -24.195 44.375 2.593 0.401 1.490 H5 L6J 26 L6J H6 H6 H 0 1 N N N -6.526 -18.112 42.254 -3.697 -2.480 -2.828 H6 L6J 27 L6J H7 H7 H 0 1 N N N -7.790 -18.580 41.066 -4.282 -2.620 -1.152 H7 L6J 28 L6J H8 H8 H 0 1 N N N -7.550 -19.556 42.555 -4.811 -1.258 -2.169 H8 L6J 29 L6J H9 H9 H 0 1 N N N -6.785 -19.850 38.605 -5.092 -0.990 -0.113 H9 L6J 30 L6J H10 H10 H 0 1 N N N -7.923 -21.710 37.448 -5.425 0.372 1.904 H10 L6J 31 L6J H11 H11 H 0 1 N N N -8.547 -23.702 38.757 -3.587 1.740 2.799 H11 L6J 32 L6J H12 H12 H 0 1 N N N -8.071 -23.844 41.161 -1.400 1.758 1.684 H12 L6J 33 L6J H13 H13 H 0 1 N N N -5.624 -21.843 44.983 1.656 0.132 -1.407 H13 L6J 34 L6J H15 H15 H 0 1 N N N -8.482 -23.261 43.619 0.048 2.665 -1.590 H15 L6J 35 L6J H16 H16 H 0 1 N N N -7.745 -24.894 43.740 -0.320 3.282 0.054 H16 L6J 36 L6J H17 H17 H 0 1 N N N -5.655 -23.159 46.783 2.963 1.966 -1.804 H17 L6J 37 L6J H18 H18 H 0 1 N N N -5.482 -24.652 45.798 3.559 1.905 -0.121 H18 L6J 38 L6J H19 H19 H 0 1 N N N -1.285 -22.390 46.224 5.358 -1.791 0.491 H19 L6J 39 L6J H20 H20 H 0 1 N N N -2.744 -20.934 42.488 -0.250 -1.916 1.525 H20 L6J 40 # # 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 L6J C10 C08 SING N N 1 L6J C10 C12 SING N N 2 L6J C13 C12 SING N N 3 L6J C13 C14 SING N N 4 L6J C15 C17 SING N N 5 L6J C15 C11 SING N N 6 L6J C15 C16 SING N N 7 L6J C17 O18 DOUB N N 8 L6J C17 O19 SING N N 9 L6J C22 O07 SING N N 10 L6J C01 C02 DOUB Y N 11 L6J C01 C06 SING Y N 12 L6J C01 O07 SING N N 13 L6J C02 C03 SING Y N 14 L6J C03 C04 DOUB Y N 15 L6J C04 C05 SING Y N 16 L6J C05 C06 DOUB Y N 17 L6J C06 C08 SING N N 18 L6J C08 O09 DOUB N N 19 L6J C11 C14 SING N N 20 L6J C16 O20 DOUB N N 21 L6J C16 O21 SING N N 22 L6J C10 H1 SING N N 23 L6J C13 H3 SING N N 24 L6J C13 H4 SING N N 25 L6J C15 H5 SING N N 26 L6J C22 H6 SING N N 27 L6J C22 H7 SING N N 28 L6J C22 H8 SING N N 29 L6J C02 H9 SING N N 30 L6J C03 H10 SING N N 31 L6J C04 H11 SING N N 32 L6J C05 H12 SING N N 33 L6J C11 H13 SING N N 34 L6J C12 H15 SING N N 35 L6J C12 H16 SING N N 36 L6J C14 H17 SING N N 37 L6J C14 H18 SING N N 38 L6J O19 H19 SING N N 39 L6J O21 H20 SING N N 40 L6J C10 C11 SING N N 41 # # 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 L6J SMILES ACDLabs 12.01 "C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O" L6J InChI InChI 1.03 "InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1" L6J InChIKey InChI 1.03 KFADNUOGNGGPQM-QVDQXJPCSA-N L6J SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O" L6J SMILES CACTVS 3.385 "COc1ccccc1C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O" L6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C(=O)C2CCCC2C(C(=O)O)C(=O)O" L6J SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C(=O)C2CCCC2C(C(=O)O)C(=O)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 L6J "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid" L6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-(2-methoxyphenyl)carbonylcyclopentyl]propanedioic 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 L6J "Create component" 2019-02-07 RCSB L6J "Initial release" 2020-02-12 RCSB ##