data_L4M # _chem_comp.id L4M _chem_comp.name "4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _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 262.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4M _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 6NVE _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 L4M C10 C1 C 0 1 N N S 1.209 -33.866 22.097 1.228 -0.373 -0.173 C10 L4M 1 L4M C13 C2 C 0 1 N N N 2.151 -36.174 21.963 2.177 -2.589 -0.715 C13 L4M 2 L4M C01 C3 C 0 1 Y N N 3.160 -29.151 22.825 -2.914 1.374 -0.295 C01 L4M 3 L4M C02 C4 C 0 1 Y N N 3.497 -29.539 24.247 -3.722 0.288 0.046 C02 L4M 4 L4M C03 C5 C 0 1 Y N N 3.290 -30.945 24.762 -3.162 -0.813 0.698 C03 L4M 5 L4M C04 C6 C 0 1 Y N N 2.726 -31.978 23.806 -1.816 -0.821 0.999 C04 L4M 6 L4M C05 C7 C 0 1 Y N N 2.371 -31.606 22.375 -1.021 0.259 0.658 C05 L4M 7 L4M C06 C8 C 0 1 Y N N 2.594 -30.189 21.877 -1.569 1.351 0.007 C06 L4M 8 L4M C07 C9 C 0 1 N N N 1.817 -32.631 21.395 0.448 0.244 0.990 C07 L4M 9 L4M C08 C10 C 0 1 N N N -1.120 -34.266 21.613 3.376 0.968 -0.258 C08 L4M 10 L4M C11 C11 C 0 1 N N S 0.383 -34.506 21.265 2.748 -0.372 0.129 C11 L4M 11 L4M C14 C12 C 0 1 N N N 0.652 -36.107 21.547 3.277 -1.509 -0.780 C14 L4M 12 L4M C09 C13 C 0 1 N N N -1.585 -32.847 21.303 4.853 0.935 0.042 C09 L4M 13 L4M C12 C14 C 0 1 N N N 2.485 -34.920 22.437 0.874 -1.866 -0.329 C12 L4M 14 L4M C17 C15 C 0 1 N N N 4.023 -28.462 25.169 -5.163 0.304 -0.279 C17 L4M 15 L4M O15 O1 O 0 1 N N N -1.794 -32.065 22.257 5.615 2.009 -0.217 O15 L4M 16 L4M O16 O2 O 0 1 N N N -1.789 -32.478 20.118 5.351 -0.058 0.517 O16 L4M 17 L4M O18 O3 O 0 1 N N N 3.673 -27.279 24.914 -5.647 1.263 -0.845 O18 L4M 18 L4M O19 O4 O 0 1 N N N 4.722 -28.765 26.177 -5.940 -0.746 0.052 O19 L4M 19 L4M H1 H1 H 0 1 N N N 0.738 -33.571 23.046 1.023 0.167 -1.097 H1 L4M 20 L4M H2 H2 H 0 1 N N N 2.293 -36.928 22.751 2.064 -3.067 -1.688 H2 L4M 21 L4M H3 H3 H 0 1 N N N 2.775 -36.430 21.094 2.428 -3.334 0.040 H3 L4M 22 L4M H4 H4 H 0 1 N N N 3.322 -28.138 22.486 -3.341 2.229 -0.799 H4 L4M 23 L4M H5 H5 H 0 1 N N N 3.536 -31.206 25.781 -3.782 -1.656 0.965 H5 L4M 24 L4M H6 H6 H 0 1 N N N 2.574 -32.992 24.146 -1.382 -1.672 1.503 H6 L4M 25 L4M H7 H7 H 0 1 N N N 2.352 -29.924 20.858 -0.942 2.191 -0.257 H7 L4M 26 L4M H8 H8 H 0 1 N N N 2.634 -32.967 20.739 0.611 -0.348 1.891 H8 L4M 27 L4M H9 H9 H 0 1 N N N 1.034 -32.151 20.790 0.794 1.264 1.159 H9 L4M 28 L4M H10 H10 H 0 1 N N N -1.731 -34.970 21.030 3.226 1.146 -1.322 H10 L4M 29 L4M H11 H11 H 0 1 N N N -1.266 -34.456 22.687 2.907 1.768 0.315 H11 L4M 30 L4M H12 H12 H 0 1 N N N 0.567 -34.291 20.202 2.933 -0.599 1.179 H12 L4M 31 L4M H13 H13 H 0 1 N N N 0.005 -36.475 22.357 4.218 -1.900 -0.393 H13 L4M 32 L4M H14 H14 H 0 1 N N N 0.473 -36.699 20.637 3.402 -1.153 -1.802 H14 L4M 33 L4M H15 H15 H 0 1 N N N 2.650 -34.965 23.524 0.494 -2.260 0.614 H15 L4M 34 L4M H16 H16 H 0 1 N N N 3.401 -34.567 21.941 0.130 -1.993 -1.114 H16 L4M 35 L4M H17 H17 H 0 1 N N N -2.104 -31.232 21.922 6.556 1.941 -0.008 H17 L4M 36 L4M H18 H18 H 0 1 N N N 4.920 -27.980 26.673 -6.877 -0.690 -0.182 H18 L4M 37 # # 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 L4M O16 C09 DOUB N N 1 L4M C11 C14 SING N N 2 L4M C11 C08 SING N N 3 L4M C11 C10 SING N N 4 L4M C09 C08 SING N N 5 L4M C09 O15 SING N N 6 L4M C07 C10 SING N N 7 L4M C07 C05 SING N N 8 L4M C14 C13 SING N N 9 L4M C06 C05 DOUB Y N 10 L4M C06 C01 SING Y N 11 L4M C13 C12 SING N N 12 L4M C10 C12 SING N N 13 L4M C05 C04 SING Y N 14 L4M C01 C02 DOUB Y N 15 L4M C04 C03 DOUB Y N 16 L4M C02 C03 SING Y N 17 L4M C02 C17 SING N N 18 L4M O18 C17 DOUB N N 19 L4M C17 O19 SING N N 20 L4M C10 H1 SING N N 21 L4M C13 H2 SING N N 22 L4M C13 H3 SING N N 23 L4M C01 H4 SING N N 24 L4M C03 H5 SING N N 25 L4M C04 H6 SING N N 26 L4M C06 H7 SING N N 27 L4M C07 H8 SING N N 28 L4M C07 H9 SING N N 29 L4M C08 H10 SING N N 30 L4M C08 H11 SING N N 31 L4M C11 H12 SING N N 32 L4M C14 H13 SING N N 33 L4M C14 H14 SING N N 34 L4M C12 H15 SING N N 35 L4M C12 H16 SING N N 36 L4M O15 H17 SING N N 37 L4M O19 H18 SING N N 38 # # 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 L4M SMILES ACDLabs 12.01 "C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O" L4M InChI InChI 1.03 "InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1" L4M InChIKey InChI 1.03 MXTHRYIVPLVGFC-STQMWFEESA-N L4M SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(cc2)C(O)=O" L4M SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1Cc2ccc(cc2)C(O)=O" L4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)C(=O)O" L4M SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CCCC2CC(=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 L4M "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid" L4M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(1~{S},2~{S})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]methyl]benzoic 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 L4M "Create component" 2019-02-06 RCSB L4M "Initial release" 2020-02-12 RCSB ##