data_S3O # _chem_comp.id S3O _chem_comp.name "N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 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 295.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3O _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 6US2 _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 S3O C01 C1 C 0 1 N N N 16.382 16.662 143.362 -0.216 -3.952 0.722 C01 S3O 1 S3O C02 C2 C 0 1 N N N 15.920 18.103 143.499 -1.587 -4.204 0.083 C02 S3O 2 S3O N03 N1 N 0 1 N N N 14.871 18.403 144.451 -2.424 -3.020 0.328 N03 S3O 3 S3O C04 C3 C 0 1 Y N N 14.228 17.429 145.188 -1.872 -1.757 0.134 C04 S3O 4 S3O C05 C4 C 0 1 Y N N 14.515 16.057 145.009 -0.501 -1.588 -0.008 C05 S3O 5 S3O C06 C5 C 0 1 N N N 15.533 15.581 144.016 0.443 -2.759 0.030 C06 S3O 6 S3O C07 C6 C 0 1 Y N N 13.261 17.824 146.128 -2.697 -0.637 0.080 C07 S3O 7 S3O C08 C7 C 0 1 Y N N 12.632 16.840 146.869 -2.124 0.613 -0.111 C08 S3O 8 S3O N09 N2 N 0 1 Y N N 12.916 15.533 146.691 -0.813 0.743 -0.240 N09 S3O 9 S3O C10 C8 C 0 1 Y N N 13.826 15.133 145.790 0.002 -0.304 -0.195 C10 S3O 10 S3O C11 C9 C 0 1 Y N N 14.015 13.661 145.746 1.464 -0.102 -0.344 C11 S3O 11 S3O N12 N3 N 0 1 N N N 11.656 17.211 147.819 -2.938 1.743 -0.167 N12 S3O 12 S3O C13 C10 C 0 1 Y N N 13.525 12.821 144.699 2.129 0.823 0.459 C13 S3O 13 S3O C14 C11 C 0 1 Y N N 13.766 11.417 144.763 3.489 1.006 0.316 C14 S3O 14 S3O C15 C12 C 0 1 Y N N 14.464 10.892 145.861 4.193 0.273 -0.623 C15 S3O 15 S3O C16 C13 C 0 1 Y N N 14.929 11.710 146.884 3.539 -0.646 -1.423 C16 S3O 16 S3O C17 C14 C 0 1 Y N N 14.706 13.082 146.824 2.180 -0.841 -1.284 C17 S3O 17 S3O C18 C15 C 0 1 N N N 13.305 10.436 143.709 4.209 2.006 1.184 C18 S3O 18 S3O C19 C16 C 0 1 N N N 12.777 13.442 143.535 1.363 1.622 1.482 C19 S3O 19 S3O C20 C17 C 0 1 N N N 11.067 16.288 148.668 -2.385 2.969 -0.249 C20 S3O 20 S3O C21 C18 C 0 1 N N N 10.064 16.930 149.588 -3.257 4.196 -0.187 C21 S3O 21 S3O O22 O1 O 0 1 N N N 11.298 15.081 148.733 -1.184 3.085 -0.373 O22 S3O 22 S3O H1 H1 H 0 1 N N N 16.433 16.434 142.287 -0.343 -3.735 1.783 H1 S3O 23 S3O H2 H2 H 0 1 N N N 16.799 18.700 143.784 -1.472 -4.358 -0.990 H2 S3O 24 S3O H3 H3 H 0 1 N N N 15.000 15.043 143.218 1.344 -2.478 0.576 H3 S3O 25 S3O H4 H4 H 0 1 N N N 13.016 18.866 146.268 -3.767 -0.739 0.186 H4 S3O 26 S3O H5 H5 H 0 1 N N N 11.381 18.170 147.881 -3.904 1.648 -0.147 H5 S3O 27 S3O H6 H6 H 0 1 N N N 14.644 9.828 145.912 5.258 0.420 -0.732 H6 S3O 28 S3O H7 H7 H 0 1 N N N 15.461 11.283 147.721 4.094 -1.215 -2.154 H7 S3O 29 S3O H8 H8 H 0 1 N N N 15.071 13.714 147.621 1.671 -1.562 -1.906 H8 S3O 30 S3O H9 H9 H 0 1 N N N 14.087 10.325 142.943 4.554 1.515 2.094 H9 S3O 31 S3O H10 H10 H 0 1 N N N 13.110 9.460 144.177 5.064 2.409 0.641 H10 S3O 32 S3O H11 H11 H 0 1 N N N 12.383 10.809 143.240 3.529 2.817 1.444 H11 S3O 33 S3O H12 H12 H 0 1 N N N 11.701 13.469 143.762 1.080 2.584 1.054 H12 S3O 34 S3O H13 H13 H 0 1 N N N 13.142 14.466 143.369 0.466 1.076 1.772 H13 S3O 35 S3O H14 H14 H 0 1 N N N 12.945 12.841 142.629 1.989 1.785 2.359 H14 S3O 36 S3O H15 H15 H 0 1 N N N 9.635 16.166 150.253 -4.299 3.896 -0.075 H15 S3O 37 S3O H16 H16 H 0 1 N N N 10.562 17.703 150.191 -2.963 4.809 0.665 H16 S3O 38 S3O H17 H17 H 0 1 N N N 9.262 17.390 148.992 -3.142 4.772 -1.106 H17 S3O 39 S3O H18 H18 H 0 1 N N N 17.390 16.597 143.799 0.411 -4.836 0.601 H18 S3O 40 S3O H19 H19 H 0 1 N N N 15.563 18.425 142.510 -2.049 -5.082 0.534 H19 S3O 41 S3O H20 H20 H 0 1 N N N 15.273 19.032 145.116 -3.344 -3.118 0.620 H20 S3O 42 S3O H21 H21 H 0 1 N N N 16.211 14.888 144.535 0.714 -3.037 -0.988 H21 S3O 43 # # 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 S3O C01 C02 SING N N 1 S3O C01 C06 SING N N 2 S3O C02 N03 SING N N 3 S3O C19 C13 SING N N 4 S3O C18 C14 SING N N 5 S3O C06 C05 SING N N 6 S3O N03 C04 SING N N 7 S3O C13 C14 DOUB Y N 8 S3O C13 C11 SING Y N 9 S3O C14 C15 SING Y N 10 S3O C05 C04 DOUB Y N 11 S3O C05 C10 SING Y N 12 S3O C04 C07 SING Y N 13 S3O C11 C10 SING N N 14 S3O C11 C17 DOUB Y N 15 S3O C10 N09 DOUB Y N 16 S3O C15 C16 DOUB Y N 17 S3O C07 C08 DOUB Y N 18 S3O N09 C08 SING Y N 19 S3O C17 C16 SING Y N 20 S3O C08 N12 SING N N 21 S3O N12 C20 SING N N 22 S3O C20 O22 DOUB N N 23 S3O C20 C21 SING N N 24 S3O C01 H1 SING N N 25 S3O C02 H2 SING N N 26 S3O C06 H3 SING N N 27 S3O C07 H4 SING N N 28 S3O N12 H5 SING N N 29 S3O C15 H6 SING N N 30 S3O C16 H7 SING N N 31 S3O C17 H8 SING N N 32 S3O C18 H9 SING N N 33 S3O C18 H10 SING N N 34 S3O C18 H11 SING N N 35 S3O C19 H12 SING N N 36 S3O C19 H13 SING N N 37 S3O C19 H14 SING N N 38 S3O C21 H15 SING N N 39 S3O C21 H16 SING N N 40 S3O C21 H17 SING N N 41 S3O C01 H18 SING N N 42 S3O C02 H19 SING N N 43 S3O N03 H20 SING N N 44 S3O C06 H21 SING N N 45 # # 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 S3O SMILES ACDLabs 12.01 "C2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C" S3O InChI InChI 1.03 "InChI=1S/C18H21N3O/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/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)" S3O InChIKey InChI 1.03 HKZLJFYLGVHCCO-UHFFFAOYSA-N S3O SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C" S3O SMILES CACTVS 3.385 "CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C" S3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3" S3O SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3" # # 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 S3O "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide" S3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-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 S3O "Create component" 2019-10-25 RCSB S3O "Initial release" 2020-04-01 RCSB ##