data_8JF # _chem_comp.id 8JF _chem_comp.name "N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-03-27 _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 291.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JF _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 6US3 _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 8JF C01 C1 C 0 1 Y N N 16.178 76.745 209.278 -0.196 -4.015 -0.202 C01 8JF 1 8JF C02 C2 C 0 1 Y N N 15.892 78.008 209.735 -1.573 -4.138 -0.357 C02 8JF 2 8JF N03 N1 N 0 1 Y N N 14.972 78.295 210.677 -2.366 -3.092 -0.346 N03 8JF 3 8JF C04 C3 C 0 1 Y N N 14.273 77.293 211.224 -1.880 -1.860 -0.184 C04 8JF 4 8JF C05 C4 C 0 1 Y N N 14.479 75.954 210.833 -0.484 -1.663 -0.020 C05 8JF 5 8JF C06 C5 C 0 1 Y N N 15.455 75.703 209.840 0.366 -2.779 -0.032 C06 8JF 6 8JF C07 C6 C 0 1 Y N N 13.327 77.578 212.190 -2.713 -0.728 -0.169 C07 8JF 7 8JF C08 C7 C 0 1 Y N N 12.606 76.544 212.765 -2.143 0.517 0.003 C08 8JF 8 8JF N09 N2 N 0 1 Y N N 12.790 75.245 212.402 -0.832 0.672 0.153 N09 8JF 9 8JF C10 C8 C 0 1 Y N N 13.710 74.947 211.450 0.007 -0.349 0.149 C10 8JF 10 8JF C11 C9 C 0 1 Y N N 13.807 73.515 211.080 1.459 -0.116 0.322 C11 8JF 11 8JF N12 N3 N 0 1 N N N 11.655 76.915 213.745 -2.966 1.643 0.019 N12 8JF 12 8JF C13 C10 C 0 1 Y N N 14.898 72.647 211.344 2.126 0.791 -0.502 C13 8JF 13 8JF C14 C11 C 0 1 Y N N 14.833 71.303 210.901 3.479 1.004 -0.336 C14 8JF 14 8JF C15 C12 C 0 1 Y N N 13.710 70.833 210.194 4.174 0.319 0.645 C15 8JF 15 8JF C16 C13 C 0 1 Y N N 12.647 71.682 209.921 3.519 -0.582 1.465 C16 8JF 16 8JF C17 C14 C 0 1 Y N N 12.705 73.007 210.355 2.164 -0.799 1.313 C17 8JF 17 8JF C18 C15 C 0 1 N N N 15.956 70.340 211.166 4.201 1.983 -1.225 C18 8JF 18 8JF C19 C16 C 0 1 N N N 16.117 73.117 212.103 1.370 1.537 -1.571 C19 8JF 19 8JF C20 C17 C 0 1 N N N 11.160 76.066 214.726 -2.443 2.855 0.290 C20 8JF 20 8JF C21 C18 C 0 1 N N N 10.139 76.720 215.617 -3.347 4.054 0.421 C21 8JF 21 8JF O22 O1 O 0 1 N N N 11.503 74.900 214.890 -1.245 2.982 0.431 O22 8JF 22 8JF H1 H1 H 0 1 N N N 16.927 76.572 208.520 0.430 -4.895 -0.211 H1 8JF 23 8JF H2 H2 H 0 1 N N N 16.445 78.832 209.308 -2.001 -5.121 -0.490 H2 8JF 24 8JF H3 H3 H 0 1 N N N 15.639 74.689 209.516 1.433 -2.665 0.090 H3 8JF 25 8JF H4 H4 H 0 1 N N N 13.151 78.599 212.495 -3.782 -0.831 -0.290 H4 8JF 26 8JF H5 H5 H 0 1 N N N 11.315 77.855 213.730 -3.914 1.554 -0.166 H5 8JF 27 8JF H6 H6 H 0 1 N N N 13.676 69.806 209.862 5.233 0.488 0.771 H6 8JF 28 8JF H7 H7 H 0 1 N N N 11.785 71.322 209.379 4.067 -1.114 2.228 H7 8JF 29 8JF H8 H8 H 0 1 N N N 11.880 73.667 210.129 1.654 -1.503 1.954 H8 8JF 30 8JF H9 H9 H 0 1 N N N 16.677 70.379 210.336 4.174 2.974 -0.771 H9 8JF 31 8JF H10 H10 H 0 1 N N N 16.461 70.615 212.104 5.236 1.667 -1.347 H10 8JF 32 8JF H11 H11 H 0 1 N N N 15.552 69.321 211.252 3.713 2.017 -2.199 H11 8JF 33 8JF H12 H12 H 0 1 N N N 16.861 73.511 211.395 0.928 2.437 -1.143 H12 8JF 34 8JF H13 H13 H 0 1 N N N 15.827 73.910 212.808 2.054 1.814 -2.373 H13 8JF 35 8JF H14 H14 H 0 1 N N N 16.551 72.273 212.659 0.581 0.899 -1.970 H14 8JF 36 8JF H15 H15 H 0 1 N N N 9.798 75.999 216.375 -4.381 3.747 0.264 H15 8JF 37 8JF H16 H16 H 0 1 N N N 10.591 77.590 216.116 -3.242 4.482 1.418 H16 8JF 38 8JF H17 H17 H 0 1 N N N 9.282 77.049 215.012 -3.072 4.799 -0.325 H17 8JF 39 # # 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 8JF C01 C02 DOUB Y N 1 8JF C01 C06 SING Y N 2 8JF C02 N03 SING Y N 3 8JF C06 C05 DOUB Y N 4 8JF C16 C15 DOUB Y N 5 8JF C16 C17 SING Y N 6 8JF C15 C14 SING Y N 7 8JF C17 C11 DOUB Y N 8 8JF N03 C04 DOUB Y N 9 8JF C05 C04 SING Y N 10 8JF C05 C10 SING Y N 11 8JF C14 C18 SING N N 12 8JF C14 C13 DOUB Y N 13 8JF C11 C13 SING Y N 14 8JF C11 C10 SING N N 15 8JF C04 C07 SING Y N 16 8JF C13 C19 SING N N 17 8JF C10 N09 DOUB Y N 18 8JF C07 C08 DOUB Y N 19 8JF N09 C08 SING Y N 20 8JF C08 N12 SING N N 21 8JF N12 C20 SING N N 22 8JF C20 O22 DOUB N N 23 8JF C20 C21 SING N N 24 8JF C01 H1 SING N N 25 8JF C02 H2 SING N N 26 8JF C06 H3 SING N N 27 8JF C07 H4 SING N N 28 8JF N12 H5 SING N N 29 8JF C15 H6 SING N N 30 8JF C16 H7 SING N N 31 8JF C17 H8 SING N N 32 8JF C18 H9 SING N N 33 8JF C18 H10 SING N N 34 8JF C18 H11 SING N N 35 8JF C19 H12 SING N N 36 8JF C19 H13 SING N N 37 8JF C19 H14 SING N N 38 8JF C21 H15 SING N N 39 8JF C21 H16 SING N N 40 8JF C21 H17 SING N N 41 # # 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 8JF SMILES ACDLabs 12.01 "c2cnc1cc(NC(=O)C)nc(c1c2)c3c(C)c(C)ccc3" 8JF InChI InChI 1.03 "InChI=1S/C18H17N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4-10H,1-3H3,(H,20,21,22)" 8JF InChIKey InChI 1.03 PKMWVRXJFLQNGE-UHFFFAOYSA-N 8JF SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C" 8JF SMILES CACTVS 3.385 "CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C" 8JF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C" 8JF SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C" # # 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 8JF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide" 8JF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]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 8JF "Create component" 2019-10-25 RCSB 8JF "Initial release" 2020-04-01 RCSB ##