data_9FJ # _chem_comp.id 9FJ _chem_comp.name "3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-04 _chem_comp.pdbx_modified_date 2017-09-22 _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 312.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FJ _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 5VMP _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 9FJ O9 O1 O 0 1 N N N 15.258 7.724 53.380 -3.484 -1.871 -0.701 O9 9FJ 1 9FJ C7 C1 C 0 1 N N N 15.807 6.586 53.378 -4.365 -1.091 -0.403 C7 9FJ 2 9FJ O8 O2 O 0 1 N N N 17.055 6.416 53.486 -5.649 -1.500 -0.386 O8 9FJ 3 9FJ C6 C2 C 0 1 Y N N 14.903 5.398 53.303 -4.030 0.303 -0.052 C6 9FJ 4 9FJ C5 C3 C 0 1 Y N N 15.300 4.158 53.797 -5.035 1.250 0.180 C5 9FJ 5 9FJ C4 C4 C 0 1 Y N N 14.447 3.045 53.748 -4.677 2.541 0.505 C4 9FJ 6 9FJ N3 N1 N 0 1 Y N N 13.206 3.135 53.237 -3.410 2.895 0.601 N3 9FJ 7 9FJ C2 C5 C 0 1 Y N N 12.747 4.330 52.753 -2.428 2.045 0.394 C2 9FJ 8 9FJ C1 C6 C 0 1 Y N N 13.533 5.513 52.738 -2.692 0.718 0.065 C1 9FJ 9 9FJ N10 N2 N 0 1 N N N 13.105 6.723 52.254 -1.652 -0.177 -0.153 N10 9FJ 10 9FJ C11 C7 C 0 1 N N N 11.770 6.939 51.721 -0.267 0.240 0.078 C11 9FJ 11 9FJ C12 C8 C 0 1 N N R 11.475 8.398 51.350 0.681 -0.884 -0.348 C12 9FJ 12 9FJ C17 C9 C 0 1 Y N N 10.006 8.595 51.128 2.105 -0.408 -0.218 C17 9FJ 13 9FJ C18 C10 C 0 1 Y N N 9.280 7.814 50.205 2.394 0.884 -0.638 C18 9FJ 14 9FJ C19 C11 C 0 1 Y N N 7.902 8.016 49.965 3.678 1.379 -0.551 C19 9FJ 15 9FJ C20 C12 C 0 1 Y N N 7.235 9.064 50.626 4.691 0.579 -0.042 C20 9FJ 16 9FJ O22 O3 O 0 1 N N N 5.892 9.347 50.435 5.960 1.056 0.045 O22 9FJ 17 9FJ C23 C13 C 0 1 N N N 5.232 8.782 49.271 6.183 2.394 -0.407 C23 9FJ 18 9FJ C21 C14 C 0 1 Y N N 7.936 9.882 51.538 4.401 -0.709 0.378 C21 9FJ 19 9FJ C16 C15 C 0 1 Y N N 9.279 9.679 51.810 3.107 -1.203 0.294 C16 9FJ 20 9FJ C15 C16 C 0 1 N N N 10.000 10.613 52.777 2.859 -2.605 0.783 C15 9FJ 21 9FJ C14 C17 C 0 1 N N N 11.431 10.767 52.326 1.536 -3.139 0.240 C14 9FJ 22 9FJ C13 C18 C 0 1 N N N 12.042 9.378 52.378 0.441 -2.107 0.535 C13 9FJ 23 9FJ H1 H1 H 0 1 N N N 17.484 7.260 53.565 -5.819 -2.422 -0.619 H1 9FJ 24 9FJ H2 H2 H 0 1 N N N 16.285 4.051 54.227 -6.076 0.973 0.104 H2 9FJ 25 9FJ H3 H3 H 0 1 N N N 14.794 2.096 54.129 -5.448 3.276 0.685 H3 9FJ 26 9FJ H4 H4 H 0 1 N N N 11.740 4.376 52.364 -1.405 2.379 0.483 H4 9FJ 27 9FJ H5 H5 H 0 1 N N N 13.737 6.963 51.517 -1.844 -1.077 -0.458 H5 9FJ 28 9FJ H6 H6 H 0 1 N N N 11.039 6.620 52.479 -0.054 1.135 -0.506 H6 9FJ 29 9FJ H7 H7 H 0 1 N N N 11.654 6.322 50.818 -0.123 0.454 1.137 H7 9FJ 30 9FJ H8 H8 H 0 1 N N N 11.984 8.598 50.396 0.483 -1.146 -1.387 H8 9FJ 31 9FJ H9 H9 H 0 1 N N N 9.795 7.035 49.663 1.607 1.507 -1.035 H9 9FJ 32 9FJ H10 H10 H 0 1 N N N 7.367 7.373 49.282 3.895 2.385 -0.879 H10 9FJ 33 9FJ H11 H11 H 0 1 N N N 4.178 9.095 49.259 5.912 2.471 -1.460 H11 9FJ 34 9FJ H12 H12 H 0 1 N N N 5.731 9.139 48.358 5.570 3.081 0.177 H12 9FJ 35 9FJ H13 H13 H 0 1 N N N 5.288 7.684 49.315 7.235 2.649 -0.282 H13 9FJ 36 9FJ H14 H14 H 0 1 N N N 7.413 10.685 52.036 5.188 -1.333 0.774 H14 9FJ 37 9FJ H15 H15 H 0 1 N N N 9.505 11.596 52.780 3.671 -3.251 0.449 H15 9FJ 38 9FJ H16 H16 H 0 1 N N N 9.975 10.187 53.791 2.826 -2.605 1.873 H16 9FJ 39 9FJ H17 H17 H 0 1 N N N 11.972 11.447 53.000 1.616 -3.291 -0.836 H17 9FJ 40 9FJ H18 H18 H 0 1 N N N 11.467 11.162 51.300 1.292 -4.082 0.728 H18 9FJ 41 9FJ H19 H19 H 0 1 N N N 11.867 8.963 53.382 0.483 -1.816 1.585 H19 9FJ 42 9FJ H20 H20 H 0 1 N N N 13.124 9.472 52.203 -0.537 -2.535 0.312 H20 9FJ 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 9FJ C23 O22 SING N N 1 9FJ C19 C18 SING Y N 2 9FJ C19 C20 DOUB Y N 3 9FJ C18 C17 DOUB Y N 4 9FJ O22 C20 SING N N 5 9FJ C20 C21 SING Y N 6 9FJ C17 C12 SING N N 7 9FJ C17 C16 SING Y N 8 9FJ C12 C11 SING N N 9 9FJ C12 C13 SING N N 10 9FJ C21 C16 DOUB Y N 11 9FJ C11 N10 SING N N 12 9FJ C16 C15 SING N N 13 9FJ N10 C1 SING N N 14 9FJ C14 C13 SING N N 15 9FJ C14 C15 SING N N 16 9FJ C1 C2 SING Y N 17 9FJ C1 C6 DOUB Y N 18 9FJ C2 N3 DOUB Y N 19 9FJ N3 C4 SING Y N 20 9FJ C6 C7 SING N N 21 9FJ C6 C5 SING Y N 22 9FJ C7 O9 DOUB N N 23 9FJ C7 O8 SING N N 24 9FJ C4 C5 DOUB Y N 25 9FJ O8 H1 SING N N 26 9FJ C5 H2 SING N N 27 9FJ C4 H3 SING N N 28 9FJ C2 H4 SING N N 29 9FJ N10 H5 SING N N 30 9FJ C11 H6 SING N N 31 9FJ C11 H7 SING N N 32 9FJ C12 H8 SING N N 33 9FJ C18 H9 SING N N 34 9FJ C19 H10 SING N N 35 9FJ C23 H11 SING N N 36 9FJ C23 H12 SING N N 37 9FJ C23 H13 SING N N 38 9FJ C21 H14 SING N N 39 9FJ C15 H15 SING N N 40 9FJ C15 H16 SING N N 41 9FJ C14 H17 SING N N 42 9FJ C14 H18 SING N N 43 9FJ C13 H19 SING N N 44 9FJ C13 H20 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 9FJ SMILES ACDLabs 12.01 "O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC" 9FJ InChI InChI 1.03 "InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1" 9FJ InChIKey InChI 1.03 NXQKMWGCRMQRSS-ZDUSSCGKSA-N 9FJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O" 9FJ SMILES CACTVS 3.385 "COc1ccc2[CH](CCCc2c1)CNc3cnccc3C(O)=O" 9FJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCC[C@H]2CNc3cnccc3C(=O)O" 9FJ SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCCC2CNc3cnccc3C(=O)O" # 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 9FJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid" 9FJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[(1~{R})-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9FJ "Create component" 2017-05-04 RCSB 9FJ "Initial release" 2017-09-27 RCSB #