data_8EV # _chem_comp.id 8EV _chem_comp.name "3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-02 _chem_comp.pdbx_modified_date 2017-04-28 _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 318.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EV _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 5UNR _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 8EV C10 C1 C 0 1 Y N N 12.726 1.557 23.989 -3.759 -0.043 0.319 C10 8EV 1 8EV C22 C2 C 0 1 Y N N 6.647 5.190 24.318 2.447 1.420 0.220 C22 8EV 2 8EV C23 C3 C 0 1 Y N N 5.362 5.540 24.749 3.821 1.564 0.412 C23 8EV 3 8EV N28 N1 N 0 1 N N N 3.985 7.156 23.539 4.767 3.751 1.368 N28 8EV 4 8EV C27 C4 C 0 1 N N N 4.680 6.391 24.066 4.349 2.784 0.945 C27 8EV 5 8EV C24 C5 C 0 1 Y N N 4.824 4.948 25.878 4.680 0.513 0.083 C24 8EV 6 8EV C25 C6 C 0 1 Y N N 5.552 4.010 26.599 4.168 -0.661 -0.429 C25 8EV 7 8EV C29 C7 C 0 1 N N N 4.946 3.387 27.840 5.097 -1.794 -0.784 C29 8EV 8 8EV N30 N2 N 0 1 N N N 5.228 1.941 27.887 5.272 -2.667 0.385 N30 8EV 9 8EV C31 C8 C 0 1 N N N 4.012 1.197 27.522 6.173 -3.785 0.076 C31 8EV 10 8EV C21 C9 C 0 1 Y N N 7.389 4.249 25.043 1.944 0.237 -0.295 C21 8EV 11 8EV C26 C10 C 0 1 Y N N 6.837 3.663 26.184 2.806 -0.802 -0.619 C26 8EV 12 8EV O12 O1 O 0 1 N N N 8.652 3.929 24.614 0.605 0.093 -0.484 O12 8EV 13 8EV C11 C11 C 0 1 N N N 9.535 3.090 25.345 -0.223 1.202 -0.129 C11 8EV 14 8EV C08 C12 C 0 1 Y N N 10.809 2.902 24.538 -1.664 0.861 -0.405 C08 8EV 15 8EV C09 C13 C 0 1 Y N N 11.556 1.743 24.708 -2.414 0.277 0.570 C09 8EV 16 8EV C07 C14 C 0 1 Y N N 11.242 3.870 23.626 -2.210 1.149 -1.654 C07 8EV 17 8EV C06 C15 C 0 1 Y N N 12.412 3.678 22.887 -3.511 0.858 -1.932 C06 8EV 18 8EV C05 C16 C 0 1 Y N N 13.151 2.514 23.066 -4.312 0.255 -0.950 C05 8EV 19 8EV C04 C17 C 0 1 Y N N 14.325 2.299 22.361 -5.664 -0.061 -1.201 C04 8EV 20 8EV C03 C18 C 0 1 Y N N 15.033 1.114 22.564 -6.386 -0.645 -0.204 C03 8EV 21 8EV C02 C19 C 0 1 Y N N 14.576 0.179 23.495 -5.780 -0.915 1.031 C02 8EV 22 8EV N02 N3 N 0 1 N N N 15.251 -0.982 23.725 -6.528 -1.511 2.036 N02 8EV 23 8EV N01 N4 N 0 1 Y N N 13.438 0.426 24.176 -4.517 -0.617 1.260 N01 8EV 24 8EV H1 H1 H 0 1 N N N 7.064 5.643 23.431 1.776 2.227 0.477 H1 8EV 25 8EV H2 H2 H 0 1 N N N 3.829 5.218 26.201 5.745 0.620 0.230 H2 8EV 26 8EV H3 H3 H 0 1 N N N 5.375 3.868 28.732 4.671 -2.369 -1.606 H3 8EV 27 8EV H4 H4 H 0 1 N N N 3.857 3.542 27.827 6.064 -1.391 -1.084 H4 8EV 28 8EV H5 H5 H 0 1 N N N 5.511 1.686 28.811 4.382 -3.002 0.722 H5 8EV 29 8EV H7 H7 H 0 1 N N N 4.218 0.117 27.556 5.755 -4.374 -0.741 H7 8EV 30 8EV H8 H8 H 0 1 N N N 3.207 1.439 28.232 7.148 -3.396 -0.219 H8 8EV 31 8EV H9 H9 H 0 1 N N N 3.701 1.479 26.505 6.285 -4.416 0.958 H9 8EV 32 8EV H10 H10 H 0 1 N N N 7.407 2.939 26.747 2.411 -1.723 -1.021 H10 8EV 33 8EV H11 H11 H 0 1 N N N 9.059 2.113 25.518 -0.099 1.423 0.931 H11 8EV 34 8EV H12 H12 H 0 1 N N N 9.775 3.558 26.311 0.064 2.073 -0.718 H12 8EV 35 8EV H13 H13 H 0 1 N N N 11.224 0.985 25.402 -1.976 0.061 1.533 H13 8EV 36 8EV H14 H14 H 0 1 N N N 10.667 4.774 23.492 -1.594 1.612 -2.410 H14 8EV 37 8EV H15 H15 H 0 1 N N N 12.740 4.428 22.182 -3.924 1.090 -2.902 H15 8EV 38 8EV H16 H16 H 0 1 N N N 14.687 3.040 21.663 -6.114 0.155 -2.158 H16 8EV 39 8EV H17 H17 H 0 1 N N N 15.934 0.920 22.001 -7.423 -0.898 -0.365 H17 8EV 40 8EV H18 H18 H 0 1 N N N 14.767 -1.519 24.416 -7.458 -1.735 1.880 H18 8EV 41 8EV H19 H19 H 0 1 N N N 15.310 -1.507 22.876 -6.120 -1.703 2.895 H19 8EV 42 # 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 8EV C04 C03 DOUB Y N 1 8EV C04 C05 SING Y N 2 8EV C03 C02 SING Y N 3 8EV C06 C05 SING Y N 4 8EV C06 C07 DOUB Y N 5 8EV C05 C10 DOUB Y N 6 8EV C02 N02 SING N N 7 8EV C02 N01 DOUB Y N 8 8EV N28 C27 TRIP N N 9 8EV C07 C08 SING Y N 10 8EV C10 N01 SING Y N 11 8EV C10 C09 SING Y N 12 8EV C27 C23 SING N N 13 8EV C22 C23 DOUB Y N 14 8EV C22 C21 SING Y N 15 8EV C08 C09 DOUB Y N 16 8EV C08 C11 SING N N 17 8EV O12 C21 SING N N 18 8EV O12 C11 SING N N 19 8EV C23 C24 SING Y N 20 8EV C21 C26 DOUB Y N 21 8EV C24 C25 DOUB Y N 22 8EV C26 C25 SING Y N 23 8EV C25 C29 SING N N 24 8EV C31 N30 SING N N 25 8EV C29 N30 SING N N 26 8EV C22 H1 SING N N 27 8EV C24 H2 SING N N 28 8EV C29 H3 SING N N 29 8EV C29 H4 SING N N 30 8EV N30 H5 SING N N 31 8EV C31 H7 SING N N 32 8EV C31 H8 SING N N 33 8EV C31 H9 SING N N 34 8EV C26 H10 SING N N 35 8EV C11 H11 SING N N 36 8EV C11 H12 SING N N 37 8EV C09 H13 SING N N 38 8EV C07 H14 SING N N 39 8EV C06 H15 SING N N 40 8EV C04 H16 SING N N 41 8EV C03 H17 SING N N 42 8EV N02 H18 SING N N 43 8EV N02 H19 SING N N 44 # 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 8EV SMILES ACDLabs 12.01 "c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N" 8EV InChI InChI 1.03 "InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)" 8EV InChIKey InChI 1.03 QYHMAWINXHLCMX-UHFFFAOYSA-N 8EV SMILES_CANONICAL CACTVS 3.385 "CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N" 8EV SMILES CACTVS 3.385 "CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N" 8EV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N" 8EV SMILES "OpenEye OEToolkits" 2.0.6 "CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#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 8EV "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile" 8EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2-azanylquinolin-7-yl)methoxy]-5-(methylaminomethyl)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8EV "Create component" 2017-02-02 RCSB 8EV "Initial release" 2017-05-03 RCSB #