data_P94 # _chem_comp.id P94 _chem_comp.name "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _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 302.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P94 _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 5VV3 _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 P94 N28 N1 N 0 1 N N N 128.736 253.926 354.387 -9.090 -0.482 -0.635 N28 P94 1 P94 C27 C1 C 0 1 N N N 127.683 253.755 354.838 -7.992 -0.397 -0.359 C27 P94 2 P94 C21 C2 C 0 1 Y N N 124.017 253.170 356.462 -3.928 -0.082 0.660 C21 P94 3 P94 C22 C3 C 0 1 Y N N 124.709 254.348 356.729 -4.465 -1.317 0.342 C22 P94 4 P94 C23 C4 C 0 1 Y N N 125.965 254.545 356.170 -5.798 -1.428 0.006 C23 P94 5 P94 C24 C5 C 0 1 Y N N 126.520 253.568 355.349 -6.607 -0.290 -0.012 C24 P94 6 P94 C25 C6 C 0 1 Y N N 125.824 252.392 355.085 -6.058 0.954 0.310 C25 P94 7 P94 C26 C7 C 0 1 Y N N 124.569 252.191 355.647 -4.725 1.049 0.649 C26 P94 8 P94 C14 C8 C 0 1 N N N 122.654 252.959 357.070 -2.470 0.030 1.025 C14 P94 9 P94 C13 C9 C 0 1 N N N 122.567 251.669 357.865 -1.645 0.282 -0.239 C13 P94 10 P94 N12 N2 N 0 1 N N N 121.345 251.701 358.672 -0.225 0.391 0.118 N12 P94 11 P94 C11 C10 C 0 1 N N N 120.996 250.301 358.864 0.600 0.633 -1.074 C11 P94 12 P94 C10 C11 C 0 1 Y N N 118.160 248.302 360.186 4.170 -0.289 -0.262 C10 P94 13 P94 C09 C12 C 0 1 Y N N 119.313 248.705 359.577 2.819 -0.381 -0.638 C09 P94 14 P94 C08 C13 C 0 1 Y N N 119.691 250.026 359.579 2.048 0.740 -0.669 C08 P94 15 P94 C07 C14 C 0 1 Y N N 118.878 250.961 360.214 2.576 1.984 -0.334 C07 P94 16 P94 C06 C15 C 0 1 Y N N 117.701 250.551 360.859 3.881 2.113 0.036 C06 P94 17 P94 C05 C16 C 0 1 Y N N 117.343 249.207 360.837 4.705 0.978 0.079 C05 P94 18 P94 C04 C17 C 0 1 Y N N 116.199 248.724 361.465 6.060 1.072 0.457 C04 P94 19 P94 C03 C18 C 0 1 Y N N 115.941 247.350 361.396 6.805 -0.069 0.479 C03 P94 20 P94 C02 C19 C 0 1 Y N N 116.791 246.490 360.699 6.217 -1.294 0.130 C02 P94 21 P94 N02 N3 N 0 1 N N N 116.569 245.148 360.599 6.988 -2.446 0.157 N02 P94 22 P94 N01 N4 N 0 1 Y N N 117.886 246.994 360.128 4.952 -1.374 -0.228 N01 P94 23 P94 H1 H1 H 0 1 N N N 124.272 255.103 357.366 -3.838 -2.197 0.356 H1 P94 24 P94 H2 H2 H 0 1 N N N 126.510 255.455 356.372 -6.216 -2.392 -0.242 H2 P94 25 P94 H3 H3 H 0 1 N N N 126.258 251.638 354.445 -6.678 1.838 0.298 H3 P94 26 P94 H4 H4 H 0 1 N N N 124.026 251.278 355.451 -4.299 2.010 0.898 H4 P94 27 P94 H5 H5 H 0 1 N N N 122.432 253.802 357.740 -2.333 0.859 1.719 H5 P94 28 P94 H6 H6 H 0 1 N N N 121.908 252.927 356.262 -2.141 -0.896 1.496 H6 P94 29 P94 H7 H7 H 0 1 N N N 122.535 250.811 357.177 -1.783 -0.548 -0.933 H7 P94 30 P94 H8 H8 H 0 1 N N N 123.444 251.579 358.523 -1.974 1.208 -0.709 H8 P94 31 P94 H9 H9 H 0 1 N N N 121.514 252.147 359.551 -0.080 1.111 0.810 H9 P94 32 P94 H11 H11 H 0 1 N N N 120.939 249.831 357.871 0.478 -0.193 -1.774 H11 P94 33 P94 H12 H12 H 0 1 N N N 121.802 249.832 359.447 0.286 1.562 -1.550 H12 P94 34 P94 H13 H13 H 0 1 N N N 119.938 247.974 359.086 2.395 -1.339 -0.902 H13 P94 35 P94 H14 H14 H 0 1 N N N 119.154 252.005 360.210 1.943 2.859 -0.367 H14 P94 36 P94 H15 H15 H 0 1 N N N 117.079 251.272 361.368 4.279 3.083 0.293 H15 P94 37 P94 H16 H16 H 0 1 N N N 115.530 249.390 361.990 6.496 2.023 0.722 H16 P94 38 P94 H17 H17 H 0 1 N N N 115.069 246.948 361.891 7.845 -0.030 0.763 H17 P94 39 P94 H18 H18 H 0 1 N N N 117.311 244.725 360.079 7.921 -2.400 0.415 H18 P94 40 P94 H19 H19 H 0 1 N N N 116.533 244.747 361.514 6.593 -3.299 -0.082 H19 P94 41 # 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 P94 N28 C27 TRIP N N 1 P94 C27 C24 SING N N 2 P94 C25 C24 DOUB Y N 3 P94 C25 C26 SING Y N 4 P94 C24 C23 SING Y N 5 P94 C26 C21 DOUB Y N 6 P94 C23 C22 DOUB Y N 7 P94 C21 C22 SING Y N 8 P94 C21 C14 SING N N 9 P94 C14 C13 SING N N 10 P94 C13 N12 SING N N 11 P94 N12 C11 SING N N 12 P94 C11 C08 SING N N 13 P94 C09 C08 DOUB Y N 14 P94 C09 C10 SING Y N 15 P94 C08 C07 SING Y N 16 P94 N01 C10 DOUB Y N 17 P94 N01 C02 SING Y N 18 P94 C10 C05 SING Y N 19 P94 C07 C06 DOUB Y N 20 P94 N02 C02 SING N N 21 P94 C02 C03 DOUB Y N 22 P94 C05 C06 SING Y N 23 P94 C05 C04 DOUB Y N 24 P94 C03 C04 SING Y N 25 P94 C22 H1 SING N N 26 P94 C23 H2 SING N N 27 P94 C25 H3 SING N N 28 P94 C26 H4 SING N N 29 P94 C14 H5 SING N N 30 P94 C14 H6 SING N N 31 P94 C13 H7 SING N N 32 P94 C13 H8 SING N N 33 P94 N12 H9 SING N N 34 P94 C11 H11 SING N N 35 P94 C11 H12 SING N N 36 P94 C09 H13 SING N N 37 P94 C07 H14 SING N N 38 P94 C06 H15 SING N N 39 P94 C04 H16 SING N N 40 P94 C03 H17 SING N N 41 P94 N02 H18 SING N N 42 P94 N02 H19 SING N N 43 # 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 P94 SMILES ACDLabs 12.01 "N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3" P94 InChI InChI 1.03 "InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)" P94 InChIKey InChI 1.03 CDHZAJGZCBJOTB-UHFFFAOYSA-N P94 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1" P94 SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1" P94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N" P94 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCNCc2ccc3ccc(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 P94 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile" P94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[(2-azanylquinolin-7-yl)methylamino]ethyl]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 P94 "Create component" 2017-05-24 RCSB P94 "Initial release" 2017-08-16 RCSB #