data_XH8 # _chem_comp.id XH8 _chem_comp.name "7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-18 _chem_comp.pdbx_modified_date 2016-09-16 _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 292.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XH8 _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 5G6E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XH8 N01 N01 N 0 1 N N N 1.739 17.609 26.475 6.445 2.640 -0.366 N01 XH8 1 XH8 C02 C02 C 0 1 Y N N 2.420 17.626 25.200 5.722 1.517 0.007 C02 XH8 2 XH8 C03 C03 C 0 1 Y N N 1.955 18.452 24.148 6.227 0.681 1.014 C03 XH8 3 XH8 C04 C04 C 0 1 Y N N 2.632 18.442 22.935 5.529 -0.426 1.391 C04 XH8 4 XH8 C05 C05 C 0 1 Y N N 3.802 17.591 22.785 4.304 -0.695 0.747 C05 XH8 5 XH8 C06 C06 C 0 1 Y N N 4.516 17.575 21.528 3.533 -1.817 1.087 C06 XH8 6 XH8 C07 C07 C 0 1 Y N N 5.666 16.742 21.379 2.354 -2.045 0.443 C07 XH8 7 XH8 C08 C08 C 0 1 Y N N 6.110 15.932 22.450 1.904 -1.178 -0.550 C08 XH8 8 XH8 C09 C09 C 0 1 N N N 7.314 15.059 22.285 0.595 -1.460 -1.242 C09 XH8 9 XH8 N10 N10 N 0 1 N N N 7.536 14.810 20.883 -0.497 -0.804 -0.512 N10 XH8 10 XH8 C11 C11 C 0 1 N N N 8.901 14.417 20.666 -1.791 -1.057 -1.159 C11 XH8 11 XH8 C12 C12 C 0 1 N N N 9.157 13.029 21.251 -2.901 -0.359 -0.371 C12 XH8 12 XH8 C13 C13 C 0 1 N N N 10.523 12.447 20.772 -4.249 -0.623 -1.046 C13 XH8 13 XH8 C14 C14 C 0 1 Y N N 11.593 12.480 21.955 -5.343 0.064 -0.270 C14 XH8 14 XH8 C15 C15 C 0 1 Y N N 12.385 13.589 22.140 -5.710 1.366 -0.577 C15 XH8 15 XH8 C16 C16 C 0 1 Y N N 13.311 13.601 23.187 -6.721 1.958 0.164 C16 XH8 16 XH8 C17 C17 C 0 1 Y N N 13.405 12.508 24.011 -7.325 1.237 1.176 C17 XH8 17 XH8 N18 N18 N 0 1 Y N N 12.618 11.439 23.812 -6.950 0.001 1.440 N18 XH8 18 XH8 C19 C19 C 0 1 Y N N 11.721 11.404 22.811 -5.996 -0.597 0.753 C19 XH8 19 XH8 C20 C20 C 0 1 Y N N 5.420 15.945 23.671 2.626 -0.080 -0.904 C20 XH8 20 XH8 C21 C21 C 0 1 Y N N 4.226 16.807 23.829 3.847 0.188 -0.262 C21 XH8 21 XH8 N22 N22 N 0 1 Y N N 3.527 16.834 25.028 4.575 1.263 -0.587 N22 XH8 22 XH8 H011 H011 H 0 0 N N N 2.205 16.977 27.094 7.289 2.840 0.067 H011 XH8 23 XH8 H012 H012 H 0 0 N N N 1.747 18.528 26.869 6.108 3.224 -1.064 H012 XH8 24 XH8 H03 H03 H 0 1 N N N 1.087 19.080 24.287 7.169 0.914 1.488 H03 XH8 25 XH8 H04 H04 H 0 1 N N N 2.294 19.058 22.115 5.903 -1.080 2.164 H04 XH8 26 XH8 H06 H06 H 0 1 N N N 4.181 18.190 20.706 3.872 -2.496 1.855 H06 XH8 27 XH8 H07 H07 H 0 1 N N N 6.201 16.730 20.441 1.762 -2.909 0.705 H07 XH8 28 XH8 H091 H091 H 0 0 N N N 8.194 15.563 22.712 0.633 -1.075 -2.262 H091 XH8 29 XH8 H092 H092 H 0 0 N N N 7.149 14.104 22.806 0.421 -2.536 -1.267 H092 XH8 30 XH8 H20 H20 H 0 1 N N N 5.758 15.330 24.492 2.263 0.582 -1.676 H20 XH8 31 XH8 H10 H10 H 0 1 N N N 6.927 14.078 20.576 -0.513 -1.096 0.454 H10 XH8 32 XH8 H111 H111 H 0 0 N N N 9.105 14.398 19.585 -1.769 -0.670 -2.178 H111 XH8 33 XH8 H112 H112 H 0 0 N N N 9.569 15.144 21.152 -1.981 -2.130 -1.183 H112 XH8 34 XH8 H121 H121 H 0 0 N N N 9.164 13.100 22.349 -2.923 -0.747 0.647 H121 XH8 35 XH8 H122 H122 H 0 0 N N N 8.350 12.353 20.933 -2.711 0.714 -0.348 H122 XH8 36 XH8 H131 H131 H 0 0 N N N 10.378 11.407 20.445 -4.227 -0.236 -2.065 H131 XH8 37 XH8 H132 H132 H 0 0 N N N 10.897 13.048 19.930 -4.439 -1.696 -1.070 H132 XH8 38 XH8 H15 H15 H 0 1 N N N 12.292 14.441 21.483 -5.219 1.905 -1.374 H15 XH8 39 XH8 H19 H19 H 0 1 N N N 11.099 10.532 22.676 -5.719 -1.612 0.995 H19 XH8 40 XH8 H16 H16 H 0 1 N N N 13.945 14.461 23.346 -7.032 2.970 -0.047 H16 XH8 41 XH8 H17 H17 H 0 1 N N N 14.116 12.508 24.824 -8.113 1.691 1.758 H17 XH8 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 XH8 N01 C02 SING N N 1 XH8 C02 C03 SING Y N 2 XH8 C02 N22 DOUB Y N 3 XH8 C03 C04 DOUB Y N 4 XH8 C04 C05 SING Y N 5 XH8 C05 C06 SING Y N 6 XH8 C05 C21 DOUB Y N 7 XH8 C06 C07 DOUB Y N 8 XH8 C07 C08 SING Y N 9 XH8 C08 C09 SING N N 10 XH8 C08 C20 DOUB Y N 11 XH8 C09 N10 SING N N 12 XH8 N10 C11 SING N N 13 XH8 C11 C12 SING N N 14 XH8 C12 C13 SING N N 15 XH8 C13 C14 SING N N 16 XH8 C14 C15 SING Y N 17 XH8 C14 C19 DOUB Y N 18 XH8 C15 C16 DOUB Y N 19 XH8 C16 C17 SING Y N 20 XH8 C17 N18 DOUB Y N 21 XH8 N18 C19 SING Y N 22 XH8 C20 C21 SING Y N 23 XH8 C21 N22 SING Y N 24 XH8 N01 H011 SING N N 25 XH8 N01 H012 SING N N 26 XH8 C03 H03 SING N N 27 XH8 C04 H04 SING N N 28 XH8 C06 H06 SING N N 29 XH8 C07 H07 SING N N 30 XH8 C09 H091 SING N N 31 XH8 C09 H092 SING N N 32 XH8 C20 H20 SING N N 33 XH8 N10 H10 SING N N 34 XH8 C11 H111 SING N N 35 XH8 C11 H112 SING N N 36 XH8 C12 H121 SING N N 37 XH8 C12 H122 SING N N 38 XH8 C13 H131 SING N N 39 XH8 C13 H132 SING N N 40 XH8 C15 H15 SING N N 41 XH8 C19 H19 SING N N 42 XH8 C16 H16 SING N N 43 XH8 C17 H17 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 XH8 InChI InChI 1.03 "InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)" XH8 InChIKey InChI 1.03 SYLCHGGIDVOGEK-UHFFFAOYSA-N XH8 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1" XH8 SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1" XH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CCCNCc2ccc3ccc(nc3c2)N" XH8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CCCNCc2ccc3ccc(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 XH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(3-pyridin-3-ylpropylamino)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 XH8 "Create component" 2016-06-18 EBI XH8 "Initial release" 2016-09-21 RCSB #