data_0SW # _chem_comp.id 0SW _chem_comp.name "N-(2-phenylethyl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2013-04-26 _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 249.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SW _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 4F7S _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 0SW N11 N11 N 0 1 N N N 5.820 58.369 51.601 -0.244 0.570 0.007 N11 0SW 1 0SW C10 C10 C 0 1 Y N N 6.914 59.278 51.666 -1.333 -0.275 0.004 C10 0SW 2 0SW C2 C2 C 0 1 Y N N 7.289 59.892 52.868 -2.652 0.239 0.002 C2 0SW 3 0SW C4 C4 C 0 1 Y N N 6.630 59.672 54.091 -2.915 1.614 0.002 C4 0SW 4 0SW C6 C6 C 0 1 Y N N 7.054 60.311 55.252 -4.207 2.050 -0.000 C6 0SW 5 0SW C5 C5 C 0 1 Y N N 8.137 61.171 55.212 -5.267 1.148 -0.003 C5 0SW 6 0SW C3 C3 C 0 1 Y N N 8.799 61.396 54.014 -5.044 -0.197 -0.003 C3 0SW 7 0SW N8 N8 N 0 1 Y N N 7.637 59.568 50.514 -1.174 -1.592 -0.002 N8 0SW 8 0SW C7 C7 C 0 1 Y N N 8.710 60.441 50.514 -2.211 -2.413 -0.005 C7 0SW 9 0SW N9 N9 N 0 1 Y N N 9.097 61.047 51.690 -3.454 -1.994 -0.002 N9 0SW 10 0SW C1 C1 C 0 1 Y N N 8.388 60.772 52.850 -3.729 -0.681 -0.001 C1 0SW 11 0SW C12 C12 C 0 1 N N N 5.545 57.701 50.311 1.113 0.016 0.002 C12 0SW 12 0SW C13 C13 C 0 1 N N N 6.527 56.540 50.102 2.130 1.159 0.007 C13 0SW 13 0SW C14 C14 C 0 1 Y N N 6.030 55.473 49.137 3.525 0.589 0.002 C14 0SW 14 0SW C19 C19 C 0 1 Y N N 5.176 55.764 48.057 4.165 0.317 1.198 C19 0SW 15 0SW C18 C18 C 0 1 Y N N 4.754 54.750 47.194 5.442 -0.210 1.194 C18 0SW 16 0SW C16 C16 C 0 1 Y N N 5.182 53.442 47.404 6.081 -0.466 -0.005 C16 0SW 17 0SW C15 C15 C 0 1 Y N N 6.037 53.150 48.466 5.441 -0.195 -1.201 C15 0SW 18 0SW C17 C17 C 0 1 Y N N 6.456 54.157 49.328 4.164 0.334 -1.197 C17 0SW 19 0SW H1 H1 H 0 1 N N N 4.997 58.877 51.854 -0.375 1.531 0.007 H1 0SW 20 0SW H2 H2 H 0 1 N N N 5.786 59.000 54.129 -2.101 2.323 0.005 H2 0SW 21 0SW H3 H3 H 0 1 N N N 6.538 60.136 56.184 -4.411 3.111 0.001 H3 0SW 22 0SW H4 H4 H 0 1 N N N 8.467 61.667 56.113 -6.281 1.518 -0.004 H4 0SW 23 0SW H5 H5 H 0 1 N N N 9.645 62.066 53.990 -5.877 -0.886 -0.004 H5 0SW 24 0SW H6 H6 H 0 1 N N N 9.242 60.647 49.597 -2.026 -3.477 -0.010 H6 0SW 25 0SW H7 H7 H 0 1 N N N 5.660 58.427 49.493 1.256 -0.601 0.889 H7 0SW 26 0SW H8 H8 H 0 1 N N N 4.516 57.312 50.314 1.254 -0.593 -0.891 H8 0SW 27 0SW H9 H9 H 0 1 N N N 6.713 56.065 51.077 1.987 1.776 -0.880 H9 0SW 28 0SW H10 H10 H 0 1 N N N 7.469 56.950 49.708 1.989 1.768 0.900 H10 0SW 29 0SW H11 H11 H 0 1 N N N 4.844 56.779 47.894 3.666 0.517 2.134 H11 0SW 30 0SW H12 H12 H 0 1 N N N 4.098 54.980 46.367 5.942 -0.422 2.127 H12 0SW 31 0SW H13 H13 H 0 1 N N N 4.852 52.653 46.744 7.079 -0.877 -0.009 H13 0SW 32 0SW H14 H14 H 0 1 N N N 6.376 52.136 48.620 5.940 -0.394 -2.137 H14 0SW 33 0SW H15 H15 H 0 1 N N N 7.115 53.920 50.150 3.663 0.542 -2.130 H15 0SW 34 # 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 0SW C18 C16 DOUB Y N 1 0SW C18 C19 SING Y N 2 0SW C16 C15 SING Y N 3 0SW C19 C14 DOUB Y N 4 0SW C15 C17 DOUB Y N 5 0SW C14 C17 SING Y N 6 0SW C14 C13 SING N N 7 0SW C13 C12 SING N N 8 0SW C12 N11 SING N N 9 0SW N8 C7 DOUB Y N 10 0SW N8 C10 SING Y N 11 0SW C7 N9 SING Y N 12 0SW N11 C10 SING N N 13 0SW C10 C2 DOUB Y N 14 0SW N9 C1 DOUB Y N 15 0SW C1 C2 SING Y N 16 0SW C1 C3 SING Y N 17 0SW C2 C4 SING Y N 18 0SW C3 C5 DOUB Y N 19 0SW C4 C6 DOUB Y N 20 0SW C5 C6 SING Y N 21 0SW N11 H1 SING N N 22 0SW C4 H2 SING N N 23 0SW C6 H3 SING N N 24 0SW C5 H4 SING N N 25 0SW C3 H5 SING N N 26 0SW C7 H6 SING N N 27 0SW C12 H7 SING N N 28 0SW C12 H8 SING N N 29 0SW C13 H9 SING N N 30 0SW C13 H10 SING N N 31 0SW C19 H11 SING N N 32 0SW C18 H12 SING N N 33 0SW C16 H13 SING N N 34 0SW C15 H14 SING N N 35 0SW C17 H15 SING N N 36 # 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 0SW SMILES ACDLabs 12.01 "n2c1c(cccc1)c(nc2)NCCc3ccccc3" 0SW InChI InChI 1.03 "InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)" 0SW InChIKey InChI 1.03 YKOSADJQCBRMRR-UHFFFAOYSA-N 0SW SMILES_CANONICAL CACTVS 3.370 "C(Cc1ccccc1)Nc2ncnc3ccccc23" 0SW SMILES CACTVS 3.370 "C(Cc1ccccc1)Nc2ncnc3ccccc23" 0SW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2c3ccccc3ncn2" 0SW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNc2c3ccccc3ncn2" # 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 0SW "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-phenylethyl)quinazolin-4-amine" 0SW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-phenylethyl)quinazolin-4-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 0SW "Create component" 2012-05-24 RCSB 0SW "Initial release" 2013-05-01 RCSB #