data_709 # _chem_comp.id 709 _chem_comp.name "N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 319.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 709 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZSJ _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 709 C1 C1 C 0 1 Y N N 12.049 50.711 22.088 -3.107 1.698 -0.083 C1 709 1 709 C2 C2 C 0 1 Y N N 11.600 49.343 22.323 -4.435 1.256 0.057 C2 709 2 709 C3 C3 C 0 1 Y N N 11.394 48.493 21.264 -4.701 -0.072 0.161 C3 709 3 709 C4 C4 C 0 1 Y N N 11.613 48.889 19.857 -3.664 -1.019 0.131 C4 709 4 709 C5 C5 C 0 1 Y N N 12.048 50.177 19.568 -2.347 -0.615 -0.005 C5 709 5 709 C6 C6 C 0 1 Y N N 12.300 51.158 20.639 -2.053 0.750 -0.120 C6 709 6 709 C7 C7 C 0 1 Y N N 12.763 52.540 20.374 -0.721 1.201 -0.255 C7 709 7 709 C8 C8 C 0 1 Y N N 12.958 53.389 21.504 -0.472 2.554 -0.359 C8 709 8 709 C9 C9 C 0 1 Y N N 12.706 52.940 22.907 -1.515 3.473 -0.328 C9 709 9 709 C10 C10 C 0 1 Y N N 12.279 51.663 23.179 -2.808 3.066 -0.193 C10 709 10 709 C11 C11 C 0 1 N N N 11.352 47.925 18.755 -3.981 -2.460 0.246 C11 709 11 709 N12 N12 N 0 1 N N N 11.348 46.535 18.982 -5.290 -2.868 0.382 N12 709 12 709 N13 N13 N 0 1 N N N 11.090 48.341 17.562 -3.023 -3.342 0.219 N13 709 13 709 N14 N14 N 0 1 N N N 12.994 52.911 18.971 0.331 0.288 -0.287 N14 709 14 709 C15 C15 C 0 1 N N N 12.554 54.044 18.323 1.587 0.696 -0.017 C15 709 15 709 C16 C16 C 0 1 Y N N 11.432 54.974 18.877 2.717 -0.247 -0.156 C16 709 16 709 O17 O17 O 0 1 N N N 13.094 54.338 17.248 1.790 1.839 0.343 O17 709 17 709 C18 C18 C 0 1 Y N N 10.023 54.516 18.950 2.510 -1.510 -0.714 C18 709 18 709 C19 C19 C 0 1 Y N N 8.995 55.392 19.475 3.567 -2.388 -0.843 C19 709 19 709 C20 C20 C 0 1 Y N N 9.333 56.698 19.928 4.833 -2.019 -0.426 C20 709 20 709 C21 C21 C 0 1 Y N N 10.686 57.199 19.883 5.049 -0.763 0.125 C21 709 21 709 C22 C22 C 0 1 Y N N 11.761 56.354 19.365 3.995 0.126 0.259 C22 709 22 709 C23 C23 C 0 1 N N N 13.241 56.937 19.335 4.228 1.489 0.857 C23 709 23 709 O24 O24 O 0 1 N N N 10.933 58.486 20.345 6.295 -0.406 0.534 O24 709 24 709 H2 H2 H 0 1 N N N 11.429 48.998 23.332 -5.243 1.972 0.082 H2 709 25 709 H3 H3 H 0 1 N N N 11.056 47.488 21.469 -5.724 -0.403 0.268 H3 709 26 709 H5 H5 H 0 1 N N N 12.204 50.465 18.539 -1.552 -1.346 -0.027 H5 709 27 709 H8 H8 H 0 1 N N N 13.302 54.399 21.338 0.545 2.903 -0.467 H8 709 28 709 H9 H9 H 0 1 N N N 12.862 53.632 23.721 -1.296 4.527 -0.412 H9 709 29 709 H10 H10 H 0 1 N N N 12.112 51.359 24.202 -3.604 3.796 -0.170 H10 709 30 709 H121 1H12 H 0 0 N N N 11.511 46.081 19.858 -5.499 -3.812 0.458 H121 709 31 709 H122 2H12 H 0 0 N N N 11.153 46.082 18.112 -6.004 -2.211 0.402 H122 709 32 709 H13 H13 H 0 1 N N N 11.121 49.340 17.571 -3.231 -4.287 0.294 H13 709 33 709 H14 H14 H 0 1 N N N 13.531 52.268 18.425 0.159 -0.642 -0.505 H14 709 34 709 H18 H18 H 0 1 N N N 9.762 53.525 18.610 1.523 -1.802 -1.041 H18 709 35 709 H19 H19 H 0 1 N N N 7.971 55.053 19.523 3.405 -3.366 -1.271 H19 709 36 709 H20 H20 H 0 1 N N N 8.552 57.335 20.318 5.656 -2.710 -0.529 H20 709 37 709 H231 1H23 H 0 0 N N N 13.921 56.235 19.840 4.350 2.221 0.058 H231 709 38 709 H232 2H23 H 0 0 N N N 13.263 57.907 19.853 3.373 1.766 1.474 H232 709 39 709 H233 3H23 H 0 0 N N N 13.562 57.072 18.291 5.128 1.468 1.472 H233 709 40 709 H24 H24 H 0 1 N N N 10.989 58.477 21.293 6.372 -0.671 1.460 H24 709 41 # # 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 709 C1 C2 SING Y N 1 709 C1 C6 SING Y N 2 709 C1 C10 DOUB Y N 3 709 C2 C3 DOUB Y N 4 709 C2 H2 SING N N 5 709 C3 C4 SING Y N 6 709 C3 H3 SING N N 7 709 C4 C5 DOUB Y N 8 709 C4 C11 SING N N 9 709 C5 C6 SING Y N 10 709 C5 H5 SING N N 11 709 C6 C7 DOUB Y N 12 709 C7 C8 SING Y N 13 709 C7 N14 SING N N 14 709 C8 C9 DOUB Y N 15 709 C8 H8 SING N N 16 709 C9 C10 SING Y N 17 709 C9 H9 SING N N 18 709 C10 H10 SING N N 19 709 C11 N12 SING N N 20 709 C11 N13 DOUB N E 21 709 N12 H121 SING N N 22 709 N12 H122 SING N N 23 709 N13 H13 SING N N 24 709 N14 C15 SING N N 25 709 N14 H14 SING N N 26 709 C15 C16 SING N N 27 709 C15 O17 DOUB N N 28 709 C16 C18 DOUB Y N 29 709 C16 C22 SING Y N 30 709 C18 C19 SING Y N 31 709 C18 H18 SING N N 32 709 C19 C20 DOUB Y N 33 709 C19 H19 SING N N 34 709 C20 C21 SING Y N 35 709 C20 H20 SING N N 36 709 C21 C22 DOUB Y N 37 709 C21 O24 SING N N 38 709 C22 C23 SING N N 39 709 C23 H231 SING N N 40 709 C23 H232 SING N N 41 709 C23 H233 SING N N 42 709 O24 H24 SING N N 43 # # 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 709 SMILES ACDLabs 10.04 "O=C(c1cccc(O)c1C)Nc3c2cc(C(=[N@H])N)ccc2ccc3" 709 SMILES_CANONICAL CACTVS 3.341 "Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N" 709 SMILES CACTVS 3.341 "Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N" 709 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)/N" 709 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)N" 709 InChI InChI 1.03 "InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)" 709 InChIKey InChI 1.03 NNGZRCYXFBHMRM-UHFFFAOYSA-N # # 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 709 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide" 709 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 709 "Create component" 2005-06-02 RCSB 709 "Modify descriptor" 2011-06-04 RCSB 709 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 709 _pdbx_chem_comp_synonyms.name "N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##