data_9OS # _chem_comp.id 9OS _chem_comp.name "7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-23 _chem_comp.pdbx_modified_date 2017-08-11 _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 322.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OS _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 5VV1 _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 9OS C10 C1 C 0 1 Y N N 117.886 245.686 358.610 4.416 0.246 0.182 C10 9OS 1 9OS C11 C2 C 0 1 N N N 120.808 247.690 357.376 1.135 -0.833 1.706 C11 9OS 2 9OS N02 N1 N 0 1 N N N 116.189 242.581 359.061 7.122 2.462 -0.551 N02 9OS 3 9OS C02 C3 C 0 1 Y N N 116.446 243.917 359.130 6.338 1.318 -0.534 C02 9OS 4 9OS N01 N2 N 0 1 Y N N 117.583 244.375 358.595 5.204 1.326 0.138 N01 9OS 5 9OS C03 C4 C 0 1 Y N N 115.574 244.813 359.747 6.769 0.181 -1.232 C03 9OS 6 9OS C04 C5 C 0 1 Y N N 115.856 246.181 359.760 6.008 -0.949 -1.224 C04 9OS 7 9OS C05 C6 C 0 1 Y N N 117.039 246.621 359.188 4.797 -0.934 -0.503 C05 9OS 8 9OS C06 C7 C 0 1 Y N N 117.399 247.966 359.181 3.966 -2.064 -0.452 C06 9OS 9 9OS C07 C8 C 0 1 Y N N 118.609 248.358 358.590 2.803 -2.013 0.255 C07 9OS 10 9OS C08 C9 C 0 1 Y N N 119.464 247.409 358.021 2.426 -0.854 0.929 C08 9OS 11 9OS C09 C10 C 0 1 Y N N 119.086 246.078 358.046 3.211 0.259 0.904 C09 9OS 12 9OS N12 N3 N 0 1 N N N 120.990 248.924 356.592 0.045 -0.378 0.833 N12 9OS 13 9OS C13 C11 C 0 1 N N N 122.423 248.897 356.219 -1.232 -0.346 1.558 C13 9OS 14 9OS C14 C12 C 0 1 N N N 122.908 250.137 355.470 -2.340 0.132 0.618 C14 9OS 15 9OS C15 C13 C 0 1 N N N 123.657 249.742 354.196 -3.670 0.166 1.373 C15 9OS 16 9OS C23 C14 C 0 1 Y N N 124.869 250.621 353.950 -4.762 0.636 0.447 C23 9OS 17 9OS C22 C15 C 0 1 Y N N 125.590 251.124 355.030 -5.127 1.966 0.415 C22 9OS 18 9OS C24 C16 C 0 1 Y N N 125.283 250.928 352.652 -5.413 -0.265 -0.392 C24 9OS 19 9OS O27 O1 O 0 1 N N N 124.606 250.458 351.545 -5.079 -1.581 -0.393 O27 9OS 20 9OS C28 C17 C 0 1 N N N 124.736 251.100 350.273 -5.799 -2.432 -1.287 C28 9OS 21 9OS C25 C18 C 0 1 Y N N 126.403 251.738 352.480 -6.415 0.218 -1.229 C25 9OS 22 9OS C26 C19 C 0 1 Y N N 127.082 252.216 353.595 -6.726 1.562 -1.198 C26 9OS 23 9OS N21 N4 N 0 1 Y N N 126.665 251.901 354.829 -6.082 2.386 -0.393 N21 9OS 24 9OS H1 H1 H 0 1 N N N 121.022 246.848 356.702 0.914 -1.837 2.070 H1 9OS 25 9OS H2 H2 H 0 1 N N N 121.553 247.711 358.185 1.231 -0.153 2.552 H2 9OS 26 9OS H3 H3 H 0 1 N N N 116.941 242.120 358.590 7.959 2.468 -1.042 H3 9OS 27 9OS H4 H4 H 0 1 N N N 116.099 242.211 359.986 6.835 3.255 -0.072 H4 9OS 28 9OS H5 H5 H 0 1 N N N 114.674 244.447 360.218 7.702 0.201 -1.775 H5 9OS 29 9OS H6 H6 H 0 1 N N N 115.166 246.882 360.207 6.325 -1.834 -1.756 H6 9OS 30 9OS H7 H7 H 0 1 N N N 116.750 248.704 359.629 4.247 -2.968 -0.970 H7 9OS 31 9OS H8 H8 H 0 1 N N N 118.883 249.403 358.574 2.164 -2.883 0.294 H8 9OS 32 9OS H9 H9 H 0 1 N N N 119.740 245.333 357.618 2.909 1.147 1.439 H9 9OS 33 9OS H10 H10 H 0 1 N N N 120.781 249.731 357.144 -0.022 -0.955 0.008 H10 9OS 34 9OS H12 H12 H 0 1 N N N 122.594 248.020 355.578 -1.469 -1.346 1.921 H12 9OS 35 9OS H13 H13 H 0 1 N N N 123.016 248.799 357.140 -1.152 0.338 2.403 H13 9OS 36 9OS H14 H14 H 0 1 N N N 123.583 250.711 356.122 -2.103 1.132 0.255 H14 9OS 37 9OS H15 H15 H 0 1 N N N 122.041 250.758 355.201 -2.420 -0.552 -0.227 H15 9OS 38 9OS H16 H16 H 0 1 N N N 122.973 249.834 353.340 -3.908 -0.834 1.737 H16 9OS 39 9OS H17 H17 H 0 1 N N N 123.990 248.698 354.290 -3.591 0.850 2.218 H17 9OS 40 9OS H18 H18 H 0 1 N N N 125.281 250.887 356.037 -4.625 2.672 1.060 H18 9OS 41 9OS H19 H19 H 0 1 N N N 124.119 250.573 349.531 -5.435 -3.454 -1.188 H19 9OS 42 9OS H20 H20 H 0 1 N N N 124.400 252.144 350.353 -6.861 -2.400 -1.043 H20 9OS 43 9OS H21 H21 H 0 1 N N N 125.789 251.077 349.957 -5.651 -2.091 -2.312 H21 9OS 44 9OS H22 H22 H 0 1 N N N 126.742 251.993 351.487 -6.942 -0.450 -1.895 H22 9OS 45 9OS H23 H23 H 0 1 N N N 127.951 252.845 353.466 -7.502 1.945 -1.844 H23 9OS 46 # 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 9OS C28 O27 SING N N 1 9OS O27 C24 SING N N 2 9OS C25 C24 DOUB Y N 3 9OS C25 C26 SING Y N 4 9OS C24 C23 SING Y N 5 9OS C26 N21 DOUB Y N 6 9OS C23 C15 SING N N 7 9OS C23 C22 DOUB Y N 8 9OS C15 C14 SING N N 9 9OS N21 C22 SING Y N 10 9OS C14 C13 SING N N 11 9OS C13 N12 SING N N 12 9OS N12 C11 SING N N 13 9OS C11 C08 SING N N 14 9OS C08 C09 DOUB Y N 15 9OS C08 C07 SING Y N 16 9OS C09 C10 SING Y N 17 9OS C07 C06 DOUB Y N 18 9OS N01 C10 DOUB Y N 19 9OS N01 C02 SING Y N 20 9OS C10 C05 SING Y N 21 9OS N02 C02 SING N N 22 9OS C02 C03 DOUB Y N 23 9OS C06 C05 SING Y N 24 9OS C05 C04 DOUB Y N 25 9OS C03 C04 SING Y N 26 9OS C11 H1 SING N N 27 9OS C11 H2 SING N N 28 9OS N02 H3 SING N N 29 9OS N02 H4 SING N N 30 9OS C03 H5 SING N N 31 9OS C04 H6 SING N N 32 9OS C06 H7 SING N N 33 9OS C07 H8 SING N N 34 9OS C09 H9 SING N N 35 9OS N12 H10 SING N N 36 9OS C13 H12 SING N N 37 9OS C13 H13 SING N N 38 9OS C14 H14 SING N N 39 9OS C14 H15 SING N N 40 9OS C15 H16 SING N N 41 9OS C15 H17 SING N N 42 9OS C22 H18 SING N N 43 9OS C28 H19 SING N N 44 9OS C28 H20 SING N N 45 9OS C28 H21 SING N N 46 9OS C25 H22 SING N N 47 9OS C26 H23 SING N N 48 # 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 9OS SMILES ACDLabs 12.01 "c13c(ccc(N)n1)ccc(CNCCCc2cnccc2OC)c3" 9OS InChI InChI 1.03 "InChI=1S/C19H22N4O/c1-24-18-8-10-22-13-16(18)3-2-9-21-12-14-4-5-15-6-7-19(20)23-17(15)11-14/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)" 9OS InChIKey InChI 1.03 IQPCOMIHSUSLGC-UHFFFAOYSA-N 9OS SMILES_CANONICAL CACTVS 3.385 "COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2" 9OS SMILES CACTVS 3.385 "COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2" 9OS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N" 9OS SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccncc1CCCNCc2ccc3ccc(nc3c2)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 9OS "SYSTEMATIC NAME" ACDLabs 12.01 "7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine" 9OS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[3-(4-methoxypyridin-3-yl)propylamino]methyl]quinolin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9OS "Create component" 2017-05-23 RCSB 9OS "Initial release" 2017-08-16 RCSB #