data_2SN # _chem_comp.id 2SN _chem_comp.name "7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2015-10-23 _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 306.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2SN _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 5ADN _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 2SN C26 C26 C 0 1 N N N -0.356 -1.191 64.238 7.088 2.165 -0.333 C26 2SN 1 2SN N24 N24 N 0 1 N N N 0.241 -0.827 65.535 5.929 1.352 0.060 N24 2SN 2 2SN C25 C25 C 0 1 N N N 1.567 -0.220 65.344 4.946 2.157 0.796 C25 2SN 3 2SN C23 C23 C 0 1 N N N -0.632 0.063 66.334 5.315 0.711 -1.111 C23 2SN 4 2SN C16 C16 C 0 1 Y N N -0.756 2.200 65.045 2.982 0.083 -0.461 C16 2SN 5 2SN C15 C15 C 0 1 Y N N -1.410 1.104 65.581 4.295 -0.300 -0.653 C15 2SN 6 2SN C14 C14 C 0 1 Y N N -2.791 0.970 65.467 4.675 -1.609 -0.425 C14 2SN 7 2SN C13 C13 C 0 1 Y N N -3.523 1.926 64.781 3.743 -2.540 -0.005 C13 2SN 8 2SN C12 C12 C 0 1 Y N N -2.861 3.021 64.235 2.428 -2.164 0.189 C12 2SN 9 2SN C11 C11 C 0 1 Y N N -1.482 3.160 64.362 2.043 -0.849 -0.039 C11 2SN 10 2SN N22 N22 N 0 1 N N N -0.826 4.216 63.839 0.714 -0.465 0.155 N22 2SN 11 2SN C21 C21 C 0 1 N N N 0.564 4.378 64.204 -0.275 -1.449 0.601 C21 2SN 12 2SN C10 C10 C 0 1 Y N N 0.161 7.864 65.693 -3.719 -0.139 -0.222 C10 2SN 13 2SN C09 C09 C 0 1 Y N N -0.028 6.738 64.891 -2.462 -0.757 -0.338 C09 2SN 14 2SN C08 C08 C 0 1 Y N N 0.740 5.593 65.087 -1.621 -0.785 0.733 C08 2SN 15 2SN C07 C07 C 0 1 Y N N 1.691 5.575 66.101 -1.986 -0.209 1.947 C07 2SN 16 2SN C06 C06 C 0 1 Y N N 1.860 6.688 66.918 -3.196 0.399 2.096 C06 2SN 17 2SN C05 C05 C 0 1 Y N N 1.105 7.835 66.710 -4.087 0.446 1.014 C05 2SN 18 2SN C04 C04 C 0 1 Y N N 1.298 8.955 67.511 -5.348 1.067 1.130 C04 2SN 19 2SN C03 C03 C 0 1 Y N N 0.509 10.063 67.294 -6.165 1.078 0.041 C03 2SN 20 2SN C02 C02 C 0 1 Y N N -0.424 10.080 66.273 -5.743 0.481 -1.156 C02 2SN 21 2SN N02 N02 N 0 1 N N N -1.168 11.204 66.070 -6.586 0.500 -2.257 N02 2SN 22 2SN N01 N01 N 0 1 Y N N -0.582 8.979 65.493 -4.562 -0.092 -1.260 N01 2SN 23 2SN H261 H261 H 0 0 N N N -1.345 -1.642 64.403 7.523 2.628 0.552 H261 2SN 24 2SN H262 H262 H 0 0 N N N -0.464 -0.289 63.618 7.831 1.531 -0.815 H262 2SN 25 2SN H263 H263 H 0 0 N N N 0.295 -1.913 63.724 6.767 2.941 -1.028 H263 2SN 26 2SN H251 H251 H 0 0 N N N 1.994 0.044 66.323 4.600 2.975 0.165 H251 2SN 27 2SN H252 H252 H 0 0 N N N 2.229 -0.937 64.836 4.099 1.530 1.075 H252 2SN 28 2SN H253 H253 H 0 0 N N N 1.470 0.687 64.730 5.409 2.563 1.696 H253 2SN 29 2SN H231 H231 H 0 0 N N N -1.355 -0.572 66.867 4.826 1.468 -1.724 H231 2SN 30 2SN H232 H232 H 0 0 N N N 0.004 0.586 67.063 6.085 0.210 -1.697 H232 2SN 31 2SN H16 H16 H 0 1 N N N 0.313 2.305 65.159 2.687 1.107 -0.636 H16 2SN 32 2SN H14 H14 H 0 1 N N N -3.291 0.123 65.912 5.702 -1.906 -0.576 H14 2SN 33 2SN H13 H13 H 0 1 N N N -4.592 1.822 64.672 4.043 -3.563 0.172 H13 2SN 34 2SN H12 H12 H 0 1 N N N -3.425 3.774 63.705 1.700 -2.891 0.517 H12 2SN 35 2SN H22 H22 H 0 1 N N N -0.868 4.133 62.843 0.446 0.453 -0.005 H22 2SN 36 2SN H211 H211 H 0 0 N N N 0.903 3.483 64.747 -0.338 -2.257 -0.128 H211 2SN 37 2SN H212 H212 H 0 0 N N N 1.166 4.503 63.292 0.026 -1.855 1.567 H212 2SN 38 2SN H09 H09 H 0 1 N N N -0.776 6.755 64.112 -2.164 -1.209 -1.273 H09 2SN 39 2SN H07 H07 H 0 1 N N N 2.299 4.696 66.255 -1.301 -0.245 2.781 H07 2SN 40 2SN H06 H06 H 0 1 N N N 2.583 6.660 67.720 -3.468 0.841 3.043 H06 2SN 41 2SN H04 H04 H 0 1 N N N 2.050 8.956 68.286 -5.658 1.521 2.060 H04 2SN 42 2SN H03 H03 H 0 1 N N N 0.620 10.929 67.929 -7.137 1.545 0.098 H03 2SN 43 2SN H021 H021 H 0 0 N N N -1.791 11.058 65.302 -7.456 0.923 -2.194 H021 2SN 44 2SN H022 H022 H 0 0 N N N -1.697 11.407 66.894 -6.305 0.091 -3.090 H022 2SN 45 # 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 2SN C26 N24 SING N N 1 2SN N24 C25 SING N N 2 2SN N24 C23 SING N N 3 2SN C23 C15 SING N N 4 2SN C16 C15 SING Y N 5 2SN C16 C11 DOUB Y N 6 2SN C15 C14 DOUB Y N 7 2SN C14 C13 SING Y N 8 2SN C13 C12 DOUB Y N 9 2SN C12 C11 SING Y N 10 2SN C11 N22 SING N N 11 2SN N22 C21 SING N N 12 2SN C21 C08 SING N N 13 2SN C10 C09 SING Y N 14 2SN C10 C05 DOUB Y N 15 2SN C10 N01 SING Y N 16 2SN C09 C08 DOUB Y N 17 2SN C08 C07 SING Y N 18 2SN C07 C06 DOUB Y N 19 2SN C06 C05 SING Y N 20 2SN C05 C04 SING Y N 21 2SN C04 C03 DOUB Y N 22 2SN C03 C02 SING Y N 23 2SN C02 N02 SING N N 24 2SN C02 N01 DOUB Y N 25 2SN C26 H261 SING N N 26 2SN C26 H262 SING N N 27 2SN C26 H263 SING N N 28 2SN C25 H251 SING N N 29 2SN C25 H252 SING N N 30 2SN C25 H253 SING N N 31 2SN C23 H231 SING N N 32 2SN C23 H232 SING N N 33 2SN C16 H16 SING N N 34 2SN C14 H14 SING N N 35 2SN C13 H13 SING N N 36 2SN C12 H12 SING N N 37 2SN N22 H22 SING N N 38 2SN C21 H211 SING N N 39 2SN C21 H212 SING N N 40 2SN C09 H09 SING N N 41 2SN C07 H07 SING N N 42 2SN C06 H06 SING N N 43 2SN C04 H04 SING N N 44 2SN C03 H03 SING N N 45 2SN N02 H021 SING N N 46 2SN N02 H022 SING N N 47 # 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 2SN InChI InChI 1.03 "InChI=1S/C19H22N4/c1-23(2)13-15-4-3-5-17(10-15)21-12-14-6-7-16-8-9-19(20)22-18(16)11-14/h3-11,21H,12-13H2,1-2H3,(H2,20,22)" 2SN InChIKey InChI 1.03 KLVQNBMBSWDRJZ-UHFFFAOYSA-N 2SN SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1" 2SN SMILES CACTVS 3.385 "CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1" 2SN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N" 2SN SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(c1)NCc2ccc3ccc(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 2SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[[3-[(dimethylamino)methyl]phenyl]amino]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 2SN "Create component" 2015-08-20 EBI 2SN "Initial release" 2015-10-28 RCSB #