data_781 # _chem_comp.id 781 _chem_comp.name "N-(5-hydroxynaphthalen-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 215.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 781 _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 4YRT _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 781 O1 O1 O 0 1 N N N 62.053 4.179 15.364 -2.916 -0.897 -0.640 O1 781 1 781 C7 C1 C 0 1 N N N 61.185 5.055 15.324 -3.171 0.117 -0.026 C7 781 2 781 C8 C2 C 0 1 N N N 59.864 4.793 14.605 -4.605 0.511 0.217 C8 781 3 781 C9 C3 C 0 1 N N N 59.507 3.309 14.586 -5.533 -0.531 -0.410 C9 781 4 781 N N1 N 0 1 N N N 61.091 5.991 16.263 -2.171 0.889 0.444 N 781 5 781 C6 C4 C 0 1 Y N N 62.152 6.509 16.948 -0.844 0.466 0.320 C6 781 6 781 C5 C5 C 0 1 Y N N 61.880 6.967 18.236 0.153 1.397 0.126 C5 781 7 781 C4 C6 C 0 1 Y N N 62.878 7.523 19.026 1.485 0.969 0.003 C4 781 8 781 C3 C7 C 0 1 Y N N 62.551 7.964 20.310 2.530 1.888 -0.196 C3 781 9 781 C2 C8 C 0 1 Y N N 63.533 8.530 21.124 3.811 1.441 -0.311 C2 781 10 781 C1 C9 C 0 1 Y N N 64.844 8.652 20.642 4.107 0.083 -0.235 C1 781 11 781 C C10 C 0 1 Y N N 65.159 8.215 19.343 3.119 -0.842 -0.043 C 781 12 781 O O2 O 0 1 N N N 66.434 8.337 18.887 3.424 -2.163 0.028 O 781 13 781 C12 C11 C 0 1 Y N N 64.178 7.648 18.529 1.781 -0.415 0.081 C12 781 14 781 C11 C12 C 0 1 Y N N 64.468 7.194 17.236 0.740 -1.337 0.279 C11 781 15 781 C10 C13 C 0 1 Y N N 63.457 6.624 16.443 -0.541 -0.897 0.402 C10 781 16 781 H1 H1 H 0 1 N N N 59.947 5.151 13.568 -4.790 0.564 1.290 H1 781 17 781 H2 H2 H 0 1 N N N 59.064 5.344 15.121 -4.796 1.485 -0.233 H2 781 18 781 H3 H3 H 0 1 N N N 58.551 3.168 14.060 -5.343 -1.505 0.040 H3 781 19 781 H4 H4 H 0 1 N N N 60.298 2.748 14.066 -6.571 -0.247 -0.234 H4 781 20 781 H5 H5 H 0 1 N Y N 59.415 2.941 15.618 -5.348 -0.584 -1.483 H5 781 21 781 H6 H6 H 0 1 N N N 60.180 6.340 16.483 -2.372 1.738 0.868 H6 781 22 781 H7 H7 H 0 1 N N N 60.876 6.888 18.626 -0.088 2.448 0.068 H7 781 23 781 H8 H8 H 0 1 N N N 61.538 7.867 20.673 2.317 2.945 -0.257 H8 781 24 781 H9 H9 H 0 1 N N N 63.285 8.872 22.118 4.610 2.152 -0.463 H9 781 25 781 H10 H10 H 0 1 N N N 65.612 9.082 21.268 5.131 -0.245 -0.330 H10 781 26 781 H11 H11 H 0 1 N N N 66.973 8.739 19.558 3.616 -2.475 0.923 H11 781 27 781 H12 H12 H 0 1 N N N 65.472 7.282 16.847 0.958 -2.393 0.340 H12 781 28 781 H13 H13 H 0 1 N N N 63.684 6.275 15.446 -1.336 -1.611 0.559 H13 781 29 # # 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 781 C9 C8 SING N N 1 781 C8 C7 SING N N 2 781 C7 O1 DOUB N N 3 781 C7 N SING N N 4 781 N C6 SING N N 5 781 C10 C6 DOUB Y N 6 781 C10 C11 SING Y N 7 781 C6 C5 SING Y N 8 781 C11 C12 DOUB Y N 9 781 C5 C4 DOUB Y N 10 781 C12 C4 SING Y N 11 781 C12 C SING Y N 12 781 O C SING N N 13 781 C4 C3 SING Y N 14 781 C C1 DOUB Y N 15 781 C3 C2 DOUB Y N 16 781 C1 C2 SING Y N 17 781 C8 H1 SING N N 18 781 C8 H2 SING N N 19 781 C9 H3 SING N N 20 781 C9 H4 SING N N 21 781 C9 H5 SING N N 22 781 N H6 SING N N 23 781 C5 H7 SING N N 24 781 C3 H8 SING N N 25 781 C2 H9 SING N N 26 781 C1 H10 SING N N 27 781 O H11 SING N N 28 781 C11 H12 SING N N 29 781 C10 H13 SING N N 30 # # 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 781 SMILES ACDLabs 12.01 "O=C(Nc2cc1cccc(O)c1cc2)CC" 781 InChI InChI 1.03 "InChI=1S/C13H13NO2/c1-2-13(16)14-10-6-7-11-9(8-10)4-3-5-12(11)15/h3-8,15H,2H2,1H3,(H,14,16)" 781 InChIKey InChI 1.03 IPFXHEAWAKCIPJ-UHFFFAOYSA-N 781 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc2c(O)cccc2c1" 781 SMILES CACTVS 3.385 "CCC(=O)Nc1ccc2c(O)cccc2c1" 781 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1ccc2c(c1)cccc2O" 781 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1ccc2c(c1)cccc2O" # # 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 781 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-hydroxynaphthalen-2-yl)propanamide" 781 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(5-oxidanylnaphthalen-2-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 781 "Create component" 2015-03-23 RCSB 781 "Initial release" 2015-08-12 RCSB 781 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 781 _pdbx_chem_comp_synonyms.name "N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##