data_54L # _chem_comp.id 54L _chem_comp.name "pent-4-ynoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2015-11-27 _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 98.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54L _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 5CGH _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 54L C38 C1 C 0 1 N N N 15.449 -138.380 23.679 1.442 -0.032 0.002 C38 54L 1 54L O39 O1 O 0 1 N N N 15.108 -137.761 24.687 1.633 1.161 -0.000 O39 54L 2 54L C40 C2 C 0 1 N N N 16.539 -139.418 23.731 0.034 -0.569 0.002 C40 54L 3 54L C41 C3 C 0 1 N N N 17.680 -138.780 22.945 -0.957 0.596 -0.001 C41 54L 4 54L C42 C4 C 0 1 N N N 18.186 -137.576 23.737 -2.332 0.072 -0.001 C42 54L 5 54L C43 C5 C 0 1 N N N 18.629 -136.647 24.369 -3.429 -0.347 -0.000 C43 54L 6 54L H2 H2 H 0 1 N N N 16.212 -140.355 23.257 -0.122 -1.180 -0.887 H2 54L 7 54L H3 H3 H 0 1 N N N 16.841 -139.618 24.769 -0.123 -1.177 0.893 H3 54L 8 54L H4 H4 H 0 1 N N N 18.494 -139.508 22.812 -0.801 1.208 0.888 H4 54L 9 54L H5 H5 H 0 1 N N N 17.317 -138.452 21.960 -0.800 1.205 -0.892 H5 54L 10 54L H6 H6 H 0 1 N N N 19.018 -135.832 24.924 -4.410 -0.722 -0.000 H6 54L 11 54L O1 O2 O 0 1 N Y N 14.909 -138.224 22.465 2.484 -0.878 -0.002 O1 54L 12 54L H1 H1 H 0 1 N N N 14.226 -137.565 22.504 3.368 -0.487 -0.002 H1 54L 13 # 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 54L C41 C40 SING N N 1 54L C41 C42 SING N N 2 54L C38 C40 SING N N 3 54L C38 O39 DOUB N N 4 54L C42 C43 TRIP N N 5 54L C40 H2 SING N N 6 54L C40 H3 SING N N 7 54L C41 H4 SING N N 8 54L C41 H5 SING N N 9 54L C43 H6 SING N N 10 54L C38 O1 SING N N 11 54L O1 H1 SING N N 12 # 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 54L SMILES ACDLabs 12.01 "C(CCC#C)(=O)O" 54L InChI InChI 1.03 "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)" 54L InChIKey InChI 1.03 MLBYLEUJXUBIJJ-UHFFFAOYSA-N 54L SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC#C" 54L SMILES CACTVS 3.385 "OC(=O)CCC#C" 54L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CCCC(=O)O" 54L SMILES "OpenEye OEToolkits" 1.9.2 "C#CCCC(=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 54L "SYSTEMATIC NAME" ACDLabs 12.01 "pent-4-ynoic acid" 54L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "pent-4-ynoic 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 54L "Create component" 2015-07-23 RCSB 54L "Initial release" 2015-12-02 RCSB #