data_N0G # _chem_comp.id N0G _chem_comp.name "2-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-phenylethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Sirtinol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-26 _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 394.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N0G _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 6OQ4 _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 N0G N1 N1 N 0 1 N N N 59.960 20.003 11.785 1.350 1.987 -0.582 N1 N0G 1 N0G C4 C1 C 0 1 Y N N 54.380 19.094 10.232 3.319 -3.011 -0.025 C4 N0G 2 N0G C5 C2 C 0 1 Y N N 55.696 18.586 10.360 3.775 -1.690 -0.167 C5 N0G 3 N0G C6 C3 C 0 1 Y N N 56.788 19.487 10.472 2.876 -0.693 -0.617 C6 N0G 4 N0G C7 C4 C 0 1 Y N N 55.942 17.194 10.375 5.106 -1.342 0.128 C7 N0G 5 N0G C8 C5 C 0 1 Y N N 57.199 16.698 10.495 5.539 -0.062 -0.012 C8 N0G 6 N0G C10 C6 C 0 1 Y N N 58.132 18.949 10.607 3.358 0.681 -0.763 C10 N0G 7 N0G C13 C7 C 0 1 Y N N 59.827 18.600 13.756 -0.155 0.731 0.812 C13 N0G 8 N0G C15 C8 C 0 1 Y N N 61.445 16.852 14.140 0.567 0.070 3.006 C15 N0G 9 N0G C17 C9 C 0 1 Y N N 61.611 18.213 12.173 2.062 1.318 1.603 C17 N0G 10 N0G C20 C10 C 0 1 Y N N 57.992 22.648 15.676 -4.769 0.050 -0.438 C20 N0G 11 N0G C21 C11 C 0 1 N N N 56.437 21.186 14.334 -3.175 -0.958 -2.046 C21 N0G 12 N0G C22 C12 C 0 1 Y N N 58.331 22.148 16.925 -5.833 0.799 -0.908 C22 N0G 13 N0G C24 C13 C 0 1 Y N N 58.261 24.347 17.868 -7.268 -0.224 0.713 C24 N0G 14 N0G C26 C14 C 0 1 Y N N 57.795 24.015 15.542 -4.956 -0.835 0.608 C26 N0G 15 N0G C1 C15 C 0 1 Y N N 56.496 20.872 10.454 1.552 -1.038 -0.912 C1 N0G 16 N0G C2 C16 C 0 1 Y N N 55.214 21.330 10.336 1.143 -2.330 -0.764 C2 N0G 17 N0G C3 C17 C 0 1 Y N N 54.146 20.430 10.222 2.025 -3.313 -0.326 C3 N0G 18 N0G C9 C18 C 0 1 Y N N 58.302 17.568 10.604 4.693 0.956 -0.451 C9 N0G 19 N0G O1 O1 O 0 1 N N N 59.509 16.975 10.712 5.168 2.220 -0.577 O1 N0G 20 N0G C11 C19 C 0 1 N N N 59.294 19.807 10.698 2.463 1.742 -1.225 C11 N0G 21 N0G C12 C20 C 0 1 Y N N 60.481 18.934 12.559 1.093 1.355 0.598 C12 N0G 22 N0G C14 C21 C 0 1 Y N N 60.329 17.560 14.537 -0.404 0.093 2.028 C14 N0G 23 N0G C16 C22 C 0 1 Y N N 62.082 17.180 12.958 1.795 0.677 2.794 C16 N0G 24 N0G C18 C23 C 0 1 N N N 58.620 19.355 14.228 -1.189 0.760 -0.238 C18 N0G 25 N0G N2 N2 N 0 1 N N N 58.842 20.637 14.571 -2.381 0.167 -0.025 N2 N0G 26 N0G O2 O2 O 0 1 N N N 57.514 18.819 14.268 -0.967 1.317 -1.295 O2 N0G 27 N0G C19 C24 C 0 1 N N S 57.857 21.721 14.484 -3.409 0.195 -1.069 C19 N0G 28 N0G C23 C25 C 0 1 Y N N 58.466 22.994 18.015 -7.082 0.662 -0.332 C23 N0G 29 N0G C25 C26 C 0 1 Y N N 57.928 24.858 16.636 -6.205 -0.972 1.183 C25 N0G 30 N0G H2 H2 H 0 1 N N N 53.551 18.408 10.141 3.992 -3.784 0.317 H2 N0G 31 N0G H3 H3 H 0 1 N N N 55.111 16.510 10.289 5.791 -2.102 0.472 H3 N0G 32 N0G H4 H4 H 0 1 N N N 57.355 15.629 10.507 6.567 0.174 0.223 H4 N0G 33 N0G H5 H5 H 0 1 N N N 61.820 16.044 14.751 0.370 -0.426 3.945 H5 N0G 34 N0G H6 H6 H 0 1 N N N 62.120 18.465 11.254 3.019 1.793 1.448 H6 N0G 35 N0G H7 H7 H 0 1 N N N 55.732 22.028 14.273 -3.940 -0.938 -2.823 H7 N0G 36 N0G H8 H8 H 0 1 N N N 56.368 20.582 13.417 -2.191 -0.854 -2.503 H8 N0G 37 N0G H9 H9 H 0 1 N N N 56.187 20.561 15.204 -3.227 -1.906 -1.510 H9 N0G 38 N0G H10 H10 H 0 1 N N N 58.492 21.087 17.050 -5.687 1.490 -1.724 H10 N0G 39 N0G H11 H11 H 0 1 N N N 58.361 25.005 18.718 -8.245 -0.331 1.162 H11 N0G 40 N0G H12 H12 H 0 1 N N N 57.536 24.426 14.578 -4.125 -1.419 0.975 H12 N0G 41 N0G H13 H13 H 0 1 N N N 57.305 21.583 10.535 0.859 -0.284 -1.256 H13 N0G 42 N0G H14 H14 H 0 1 N N N 55.023 22.393 10.331 0.120 -2.595 -0.992 H14 N0G 43 N0G H15 H15 H 0 1 N N N 53.136 20.800 10.126 1.677 -4.330 -0.216 H15 N0G 44 N0G H16 H16 H 0 1 N N N 60.184 17.640 10.780 5.607 2.393 -1.421 H16 N0G 45 N0G H17 H17 H 0 1 N N N 59.623 20.313 9.802 2.721 2.324 -2.098 H17 N0G 46 N0G H19 H19 H 0 1 N N N 59.838 17.305 15.465 -1.358 -0.383 2.202 H19 N0G 47 N0G H20 H20 H 0 1 N N N 62.954 16.624 12.647 2.547 0.651 3.569 H20 N0G 48 N0G H21 H21 H 0 1 N N N 59.752 20.870 14.913 -2.558 -0.278 0.818 H21 N0G 49 N0G H22 H22 H 0 1 N N N 58.080 22.311 13.583 -3.356 1.142 -1.606 H22 N0G 50 N0G H23 H23 H 0 1 N N N 58.732 22.591 18.981 -7.912 1.247 -0.699 H23 N0G 51 N0G H24 H24 H 0 1 N N N 57.769 25.920 16.519 -6.351 -1.663 2.000 H24 N0G 52 # # 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 N0G C3 C4 DOUB Y N 1 N0G C3 C2 SING Y N 2 N0G C4 C5 SING Y N 3 N0G C2 C1 DOUB Y N 4 N0G C5 C7 DOUB Y N 5 N0G C5 C6 SING Y N 6 N0G C7 C8 SING Y N 7 N0G C1 C6 SING Y N 8 N0G C6 C10 DOUB Y N 9 N0G C8 C9 DOUB Y N 10 N0G C9 C10 SING Y N 11 N0G C9 O1 SING N N 12 N0G C10 C11 SING N N 13 N0G C11 N1 DOUB N N 14 N0G N1 C12 SING N N 15 N0G C17 C12 DOUB Y N 16 N0G C17 C16 SING Y N 17 N0G C12 C13 SING Y N 18 N0G C16 C15 DOUB Y N 19 N0G C13 C18 SING N N 20 N0G C13 C14 DOUB Y N 21 N0G C15 C14 SING Y N 22 N0G C18 O2 DOUB N N 23 N0G C18 N2 SING N N 24 N0G C21 C19 SING N N 25 N0G C19 N2 SING N N 26 N0G C19 C20 SING N N 27 N0G C26 C20 DOUB Y N 28 N0G C26 C25 SING Y N 29 N0G C20 C22 SING Y N 30 N0G C25 C24 DOUB Y N 31 N0G C22 C23 DOUB Y N 32 N0G C24 C23 SING Y N 33 N0G C4 H2 SING N N 34 N0G C7 H3 SING N N 35 N0G C8 H4 SING N N 36 N0G C15 H5 SING N N 37 N0G C17 H6 SING N N 38 N0G C21 H7 SING N N 39 N0G C21 H8 SING N N 40 N0G C21 H9 SING N N 41 N0G C22 H10 SING N N 42 N0G C24 H11 SING N N 43 N0G C26 H12 SING N N 44 N0G C1 H13 SING N N 45 N0G C2 H14 SING N N 46 N0G C3 H15 SING N N 47 N0G O1 H16 SING N N 48 N0G C11 H17 SING N N 49 N0G C14 H19 SING N N 50 N0G C16 H20 SING N N 51 N0G N2 H21 SING N N 52 N0G C19 H22 SING N N 53 N0G C23 H23 SING N N 54 N0G C25 H24 SING N N 55 # # 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 N0G SMILES ACDLabs 12.01 "N(/c2c(C(=O)NC(c1ccccc1)C)cccc2)=C/c4c3c(cccc3)ccc4O" N0G InChI InChI 1.03 "InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17-/t18-/m0/s1" N0G InChIKey InChI 1.03 UXJFDYIHRJGPFS-PTXYPZRJSA-N N0G SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4" N0G SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4" N0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)c2ccccc2N=Cc3c4ccccc4ccc3O" N0G SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)NC(=O)c2ccccc2N=Cc3c4ccccc4ccc3O" # # 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 N0G "SYSTEMATIC NAME" ACDLabs 12.01 "2-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-phenylethyl]benzamide" N0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2-oxidanylnaphthalen-1-yl)methylideneamino]-~{N}-[(1~{S})-1-phenylethyl]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 N0G "Create component" 2019-04-26 RCSB N0G "Modify value order" 2019-04-29 RCSB N0G "Modify coordinates" 2019-09-16 RCSB N0G "Initial release" 2020-06-24 RCSB N0G "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N0G _pdbx_chem_comp_synonyms.name Sirtinol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##