data_J5V # _chem_comp.id J5V _chem_comp.name "N-(3-phenylprop-2-yn-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 173.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5V _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 5QIX _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 J5V C4 C1 C 0 1 N N N 14.695 55.435 25.558 0.632 0.443 -0.000 C4 J5V 1 J5V C5 C2 C 0 1 Y N N 15.627 55.278 26.538 2.032 0.141 0.000 C5 J5V 2 J5V C6 C3 C 0 1 Y N N 16.925 55.859 26.442 2.463 -1.186 -0.003 C6 J5V 3 J5V C7 C4 C 0 1 Y N N 17.853 55.708 27.479 3.813 -1.470 -0.002 C7 J5V 4 J5V C8 C5 C 0 1 Y N N 17.545 54.955 28.608 4.739 -0.443 0.002 C8 J5V 5 J5V C10 C6 C 0 1 Y N N 15.321 54.533 27.706 2.972 1.173 -0.002 C10 J5V 6 J5V O O1 O 0 1 N N N 14.097 55.147 20.701 -4.646 0.860 -0.002 O J5V 7 J5V C1 C7 C 0 1 N N N 13.485 54.272 21.340 -4.070 -0.207 0.001 C1 J5V 8 J5V C C8 C 0 1 N N N 13.251 52.903 20.700 -4.861 -1.490 0.003 C J5V 9 J5V N N1 N 0 1 N N N 12.910 54.431 22.582 -2.723 -0.246 0.001 N J5V 10 J5V C2 C9 C 0 1 N N N 13.004 55.629 23.408 -1.954 1.001 -0.002 C2 J5V 11 J5V C3 C10 C 0 1 N N N 13.930 55.499 24.610 -0.515 0.691 -0.001 C3 J5V 12 J5V C9 C11 C 0 1 Y N N 16.279 54.353 28.716 4.319 0.875 0.005 C9 J5V 13 J5V H1 H1 H 0 1 N N N 17.195 56.421 25.560 1.740 -1.989 -0.006 H1 J5V 14 J5V H2 H2 H 0 1 N N N 18.820 56.182 27.402 4.147 -2.497 -0.004 H2 J5V 15 J5V H3 H3 H 0 1 N N N 18.274 54.834 29.396 5.795 -0.671 0.003 H3 J5V 16 J5V H4 H4 H 0 1 N N N 14.339 54.099 27.819 2.645 2.202 -0.004 H4 J5V 17 J5V H5 H5 H 0 1 N N N 13.691 52.889 19.692 -5.926 -1.260 0.002 H5 J5V 18 J5V H6 H6 H 0 1 N N N 13.724 52.124 21.317 -4.614 -2.070 -0.886 H6 J5V 19 J5V H7 H7 H 0 1 N N N 12.170 52.710 20.631 -4.614 -2.067 0.894 H7 J5V 20 J5V H8 H8 H 0 1 N N N 12.385 53.662 22.947 -2.262 -1.099 0.002 H8 J5V 21 J5V H9 H9 H 0 1 N N N 13.373 56.452 22.778 -2.201 1.579 -0.893 H9 J5V 22 J5V H10 H10 H 0 1 N N N 11.996 55.872 23.776 -2.201 1.582 0.887 H10 J5V 23 J5V H11 H11 H 0 1 N N N 16.043 53.749 29.580 5.047 1.673 0.008 H11 J5V 24 # # 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 J5V C C1 SING N N 1 J5V O C1 DOUB N N 2 J5V C1 N SING N N 3 J5V N C2 SING N N 4 J5V C2 C3 SING N N 5 J5V C3 C4 TRIP N N 6 J5V C4 C5 SING N N 7 J5V C6 C5 DOUB Y N 8 J5V C6 C7 SING Y N 9 J5V C5 C10 SING Y N 10 J5V C7 C8 DOUB Y N 11 J5V C10 C9 DOUB Y N 12 J5V C8 C9 SING Y N 13 J5V C6 H1 SING N N 14 J5V C7 H2 SING N N 15 J5V C8 H3 SING N N 16 J5V C10 H4 SING N N 17 J5V C H5 SING N N 18 J5V C H6 SING N N 19 J5V C H7 SING N N 20 J5V N H8 SING N N 21 J5V C2 H9 SING N N 22 J5V C2 H10 SING N N 23 J5V C9 H11 SING N N 24 # # 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 J5V SMILES ACDLabs 12.01 "C(c1ccccc1)#CCNC(=O)C" J5V InChI InChI 1.03 "InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13)" J5V InChIKey InChI 1.03 MEDMJWLHQZDCBX-UHFFFAOYSA-N J5V SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCC#Cc1ccccc1" J5V SMILES CACTVS 3.385 "CC(=O)NCC#Cc1ccccc1" J5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1ccccc1" J5V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1ccccc1" # # 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 J5V "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-phenylprop-2-yn-1-yl)acetamide" J5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-phenylprop-2-ynyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5V "Create component" 2018-08-13 RCSB J5V "Initial release" 2019-12-18 RCSB ##