data_6LJ # _chem_comp.id 6LJ _chem_comp.name "2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-02 _chem_comp.pdbx_modified_date 2017-03-24 _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 370.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LJ _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 5JNW _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 6LJ C24 C1 C 0 1 N N N 96.108 18.569 -8.714 -8.204 0.427 -0.503 C24 6LJ 1 6LJ C23 C2 C 0 1 N N N 96.447 19.467 -7.659 -7.255 -0.744 -0.771 C23 6LJ 2 6LJ C22 C3 C 0 1 N N N 96.155 20.931 -8.040 -5.828 -0.213 -0.927 C22 6LJ 3 6LJ C12 C4 C 0 1 Y N N 87.157 26.097 -11.035 3.187 1.694 -0.029 C12 6LJ 4 6LJ C5 C5 C 0 1 Y N N 89.164 23.932 -7.955 1.407 -2.133 0.083 C5 6LJ 5 6LJ C2 C6 C 0 1 Y N N 87.885 25.297 -9.918 2.557 0.353 0.010 C2 6LJ 6 6LJ C1 C7 C 0 1 Y N N 89.242 25.024 -10.053 1.162 0.254 0.055 C1 6LJ 7 6LJ C4 C8 C 0 1 Y N N 87.838 24.253 -7.842 2.811 -1.953 0.027 C4 6LJ 8 6LJ C6 C9 C 0 1 Y N N 89.944 24.334 -9.051 0.567 -0.994 0.097 C6 6LJ 9 6LJ C7 C10 C 0 1 Y N N 87.096 23.794 -6.704 3.645 -3.086 0.008 C7 6LJ 10 6LJ C8 C11 C 0 1 Y N N 87.761 23.072 -5.755 3.094 -4.330 0.042 C8 6LJ 11 6LJ C25 C12 C 0 1 N N N 94.694 18.626 -8.927 -7.739 1.173 0.751 C25 6LJ 12 6LJ C26 C13 C 0 1 N N N 94.117 20.036 -9.069 -6.299 1.648 0.552 C26 6LJ 13 6LJ C27 C14 C 0 1 N N N 88.072 24.712 -13.039 5.413 0.647 -0.110 C27 6LJ 14 6LJ C9 C15 C 0 1 Y N N 89.097 22.801 -5.881 1.714 -4.503 0.097 C9 6LJ 15 6LJ C10 C16 C 0 1 Y N N 89.814 23.223 -6.946 0.875 -3.429 0.117 C10 6LJ 16 6LJ C13 C17 C 0 1 N N N 91.812 22.591 -8.995 -1.662 0.069 0.164 C13 6LJ 17 6LJ C14 C18 C 0 1 N N N 92.953 22.354 -7.992 -3.132 -0.352 0.226 C14 6LJ 18 6LJ C15 C19 C 0 1 N N N 94.366 22.216 -8.571 -4.019 0.895 0.240 C15 6LJ 19 6LJ C17 C20 C 0 1 Y N N 87.256 25.815 -12.382 4.587 1.817 -0.091 C17 6LJ 20 6LJ C18 C21 C 0 1 Y N N 86.613 26.620 -13.312 5.165 3.086 -0.134 C18 6LJ 21 6LJ C19 C22 C 0 1 Y N N 85.820 27.672 -12.931 4.364 4.209 -0.116 C19 6LJ 22 6LJ C20 C23 C 0 1 Y N N 85.697 27.941 -11.597 2.986 4.087 -0.055 C20 6LJ 23 6LJ C21 C24 C 0 1 Y N N 86.385 27.193 -10.682 2.396 2.839 -0.012 C21 6LJ 24 6LJ N28 N1 N 0 1 N N N 88.683 23.887 -13.540 6.068 -0.280 -0.124 N28 6LJ 25 6LJ N11 N2 N 0 1 N N N 91.356 23.994 -9.056 -0.813 -1.125 0.151 N11 6LJ 26 6LJ N16 N3 N 0 1 N N N 94.759 21.091 -8.317 -5.430 0.491 0.299 N16 6LJ 27 6LJ N3 N4 N 0 1 Y N N 87.225 24.910 -8.817 3.327 -0.721 -0.007 N3 6LJ 28 6LJ H1 H1 H 0 1 N N N 96.400 17.545 -8.437 -8.194 1.106 -1.355 H1 6LJ 29 6LJ H2 H2 H 0 1 N N N 96.633 18.864 -9.634 -9.215 0.049 -0.350 H2 6LJ 30 6LJ H3 H3 H 0 1 N N N 95.859 19.207 -6.767 -7.294 -1.443 0.064 H3 6LJ 31 6LJ H4 H4 H 0 1 N N N 97.519 19.364 -7.434 -7.556 -1.254 -1.686 H4 6LJ 32 6LJ H5 H5 H 0 1 N N N 96.738 21.199 -8.934 -5.148 -1.046 -1.104 H5 6LJ 33 6LJ H6 H6 H 0 1 N N N 96.440 21.589 -7.206 -5.787 0.475 -1.771 H6 6LJ 34 6LJ H7 H7 H 0 1 N N N 89.764 25.347 -10.942 0.555 1.147 0.061 H7 6LJ 35 6LJ H8 H8 H 0 1 N N N 86.043 24.013 -6.601 4.717 -2.969 -0.035 H8 6LJ 36 6LJ H9 H9 H 0 1 N N N 87.224 22.709 -4.891 3.739 -5.197 0.027 H9 6LJ 37 6LJ H10 H10 H 0 1 N N N 94.200 18.140 -8.072 -8.386 2.033 0.923 H10 6LJ 38 6LJ H11 H11 H 0 1 N N N 94.465 18.069 -9.848 -7.787 0.504 1.611 H11 6LJ 39 6LJ H12 H12 H 0 1 N N N 94.169 20.309 -10.133 -6.255 2.328 -0.300 H12 6LJ 40 6LJ H13 H13 H 0 1 N N N 93.065 19.996 -8.752 -5.960 2.168 1.448 H13 6LJ 41 6LJ H14 H14 H 0 1 N N N 89.592 22.234 -5.107 1.302 -5.502 0.123 H14 6LJ 42 6LJ H15 H15 H 0 1 N N N 90.872 23.015 -7.014 -0.194 -3.576 0.160 H15 6LJ 43 6LJ H16 H16 H 0 1 N N N 90.958 21.961 -8.705 -1.488 0.649 -0.742 H16 6LJ 44 6LJ H17 H17 H 0 1 N N N 92.162 22.296 -9.995 -1.421 0.677 1.036 H17 6LJ 45 6LJ H18 H18 H 0 1 N N N 92.962 23.202 -7.292 -3.373 -0.959 -0.646 H18 6LJ 46 6LJ H19 H19 H 0 1 N N N 92.726 21.428 -7.443 -3.306 -0.932 1.132 H19 6LJ 47 6LJ H20 H20 H 0 1 N N N 95.034 22.960 -8.112 -3.778 1.503 1.112 H20 6LJ 48 6LJ H21 H21 H 0 1 N N N 94.342 22.368 -9.660 -3.845 1.475 -0.667 H21 6LJ 49 6LJ H22 H22 H 0 1 N N N 86.741 26.412 -14.364 6.239 3.189 -0.180 H22 6LJ 50 6LJ H23 H23 H 0 1 N N N 85.306 28.273 -13.667 4.814 5.190 -0.149 H23 6LJ 51 6LJ H24 H24 H 0 1 N N N 85.056 28.745 -11.265 2.368 4.973 -0.041 H24 6LJ 52 6LJ H25 H25 H 0 1 N N N 86.324 27.468 -9.639 1.320 2.752 0.030 H25 6LJ 53 6LJ H26 H26 H 0 1 N N N 91.736 24.378 -9.898 -1.216 -2.007 0.180 H26 6LJ 54 # 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 6LJ N28 C27 TRIP N N 1 6LJ C18 C19 DOUB Y N 2 6LJ C18 C17 SING Y N 3 6LJ C27 C17 SING N N 4 6LJ C19 C20 SING Y N 5 6LJ C17 C12 DOUB Y N 6 6LJ C20 C21 DOUB Y N 7 6LJ C12 C21 SING Y N 8 6LJ C12 C2 SING N N 9 6LJ C1 C2 DOUB Y N 10 6LJ C1 C6 SING Y N 11 6LJ C2 N3 SING Y N 12 6LJ C26 C25 SING N N 13 6LJ C26 N16 SING N N 14 6LJ N11 C6 SING N N 15 6LJ N11 C13 SING N N 16 6LJ C6 C5 DOUB Y N 17 6LJ C13 C14 SING N N 18 6LJ C25 C24 SING N N 19 6LJ N3 C4 DOUB Y N 20 6LJ C24 C23 SING N N 21 6LJ C15 N16 SING N N 22 6LJ C15 C14 SING N N 23 6LJ N16 C22 SING N N 24 6LJ C22 C23 SING N N 25 6LJ C5 C4 SING Y N 26 6LJ C5 C10 SING Y N 27 6LJ C4 C7 SING Y N 28 6LJ C10 C9 DOUB Y N 29 6LJ C7 C8 DOUB Y N 30 6LJ C9 C8 SING Y N 31 6LJ C24 H1 SING N N 32 6LJ C24 H2 SING N N 33 6LJ C23 H3 SING N N 34 6LJ C23 H4 SING N N 35 6LJ C22 H5 SING N N 36 6LJ C22 H6 SING N N 37 6LJ C1 H7 SING N N 38 6LJ C7 H8 SING N N 39 6LJ C8 H9 SING N N 40 6LJ C25 H10 SING N N 41 6LJ C25 H11 SING N N 42 6LJ C26 H12 SING N N 43 6LJ C26 H13 SING N N 44 6LJ C9 H14 SING N N 45 6LJ C10 H15 SING N N 46 6LJ C13 H16 SING N N 47 6LJ C13 H17 SING N N 48 6LJ C14 H18 SING N N 49 6LJ C14 H19 SING N N 50 6LJ C15 H20 SING N N 51 6LJ C15 H21 SING N N 52 6LJ C18 H22 SING N N 53 6LJ C19 H23 SING N N 54 6LJ C20 H24 SING N N 55 6LJ C21 H25 SING N N 56 6LJ N11 H26 SING N N 57 # 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 6LJ SMILES ACDLabs 12.01 "C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4" 6LJ InChI InChI 1.03 "InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)" 6LJ InChIKey InChI 1.03 PBIFICWHSUFSCR-UHFFFAOYSA-N 6LJ SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2" 6LJ SMILES CACTVS 3.385 "N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2" 6LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4" 6LJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4" # 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 6LJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile" 6LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]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 6LJ "Create component" 2016-05-02 RCSB 6LJ "Initial release" 2017-03-29 RCSB #