data_47P # _chem_comp.id 47P _chem_comp.name "2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 257.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47P _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 4Y5B _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 47P C4 C1 C 0 1 N N N -2.751 2.516 10.715 5.140 -1.129 -0.900 C4 47P 1 47P C5 C2 C 0 1 N N N -6.419 0.247 11.531 1.752 -0.784 -1.213 C5 47P 2 47P C6 C3 C 0 1 N N N -5.879 -0.001 9.132 1.085 1.306 -0.188 C6 47P 3 47P N1 N1 N 0 1 N N N -8.273 -0.229 8.938 -0.655 -0.347 0.036 N1 47P 4 47P C7 C4 C 0 1 N N N -7.230 0.484 8.637 -0.367 0.910 -0.118 C7 47P 5 47P C8 C5 C 0 1 Y N N -9.492 0.171 8.410 -1.940 -0.778 0.107 C8 47P 6 47P N2 N2 N 0 1 N N N -7.247 1.635 7.844 -1.307 1.885 -0.218 N2 47P 7 47P C9 C6 C 0 1 Y N N -10.623 -0.597 8.688 -2.251 -2.129 0.273 C9 47P 8 47P C10 C7 C 0 1 Y N N -11.851 -0.238 8.158 -3.569 -2.522 0.340 C10 47P 9 47P C11 C8 C 0 1 Y N N -11.969 0.879 7.359 -4.595 -1.591 0.246 C11 47P 10 47P C12 C9 C 0 1 Y N N -10.861 1.655 7.073 -4.313 -0.252 0.082 C12 47P 11 47P C13 C10 C 0 1 Y N N -9.617 1.304 7.594 -2.986 0.166 0.012 C13 47P 12 47P C14 C11 C 0 1 N N N -8.417 2.100 7.289 -2.625 1.581 -0.161 C14 47P 13 47P O O1 O 0 1 N N N -8.427 3.109 6.588 -3.477 2.445 -0.250 O 47P 14 47P N N3 N 0 1 N N N -5.465 0.606 10.441 1.927 0.109 -0.059 N 47P 15 47P C1 C12 C 0 1 N N S -4.044 0.239 10.826 3.339 0.474 0.115 C1 47P 16 47P C C13 C 0 1 N N N -3.782 -1.237 10.580 3.494 1.321 1.380 C 47P 17 47P C2 C14 C 0 1 N N N -3.093 1.190 10.105 4.182 -0.796 0.246 C2 47P 18 47P C3 C15 C 0 1 N N N -1.721 1.437 10.648 5.691 -0.627 0.436 C3 47P 19 47P H1 H1 H 0 1 N N N -2.656 3.407 10.077 5.288 -2.181 -1.142 H1 47P 20 47P H2 H2 H 0 1 N N N -3.184 2.804 11.684 5.169 -0.443 -1.747 H2 47P 21 47P H3 H3 H 0 1 N N N -6.088 0.706 12.474 2.031 -0.257 -2.125 H3 47P 22 47P H4 H4 H 0 1 N N N -7.423 0.617 11.276 2.386 -1.662 -1.092 H4 47P 23 47P H5 H5 H 0 1 N N N -6.449 -0.847 11.646 0.709 -1.095 -1.277 H5 47P 24 47P H6 H6 H 0 1 N N N -5.925 -1.093 9.254 1.284 1.789 -1.145 H6 47P 25 47P H7 H7 H 0 1 N N N -5.121 0.252 8.376 1.312 1.999 0.623 H7 47P 26 47P H8 H8 H 0 1 N N N -6.394 2.129 7.677 -1.031 2.808 -0.332 H8 47P 27 47P H9 H9 H 0 1 N N N -10.541 -1.471 9.316 -1.462 -2.863 0.347 H9 47P 28 47P H10 H10 H 0 1 N N N -12.723 -0.838 8.372 -3.807 -3.568 0.468 H10 47P 29 47P H11 H11 H 0 1 N N N -12.933 1.150 6.954 -5.622 -1.919 0.301 H11 47P 30 47P H12 H12 H 0 1 N N N -10.959 2.530 6.448 -5.115 0.467 0.009 H12 47P 31 47P H14 H14 H 0 1 N N N -3.936 0.420 11.906 3.675 1.046 -0.749 H14 47P 32 47P H15 H15 H 0 1 N N N -4.514 -1.838 11.139 3.158 0.749 2.244 H15 47P 33 47P H16 H16 H 0 1 N N N -3.875 -1.452 9.505 4.542 1.592 1.509 H16 47P 34 47P H17 H17 H 0 1 N N N -2.766 -1.490 10.918 2.894 2.226 1.287 H17 47P 35 47P H18 H18 H 0 1 N N N -3.173 1.182 9.008 3.700 -1.630 0.758 H18 47P 36 47P H19 H19 H 0 1 N N N -1.395 0.931 11.569 6.202 -1.348 1.073 H19 47P 37 47P H20 H20 H 0 1 N N N -0.867 1.534 9.961 6.083 0.390 0.468 H20 47P 38 # 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 47P O C14 DOUB N N 1 47P C12 C11 DOUB Y N 2 47P C12 C13 SING Y N 3 47P C14 C13 SING N N 4 47P C14 N2 SING N N 5 47P C11 C10 SING Y N 6 47P C13 C8 DOUB Y N 7 47P N2 C7 SING N N 8 47P C10 C9 DOUB Y N 9 47P C8 C9 SING Y N 10 47P C8 N1 SING N N 11 47P C7 N1 DOUB N N 12 47P C7 C6 SING N N 13 47P C6 N SING N N 14 47P C2 C3 SING N N 15 47P C2 C4 SING N N 16 47P C2 C1 SING N N 17 47P N C1 SING N N 18 47P N C5 SING N N 19 47P C C1 SING N N 20 47P C3 C4 SING N N 21 47P C4 H1 SING N N 22 47P C4 H2 SING N N 23 47P C5 H3 SING N N 24 47P C5 H4 SING N N 25 47P C5 H5 SING N N 26 47P C6 H6 SING N N 27 47P C6 H7 SING N N 28 47P N2 H8 SING N N 29 47P C9 H9 SING N N 30 47P C10 H10 SING N N 31 47P C11 H11 SING N N 32 47P C12 H12 SING N N 33 47P C1 H14 SING N N 34 47P C H15 SING N N 35 47P C H16 SING N N 36 47P C H17 SING N N 37 47P C2 H18 SING N N 38 47P C3 H19 SING N N 39 47P C3 H20 SING N N 40 # 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 47P SMILES ACDLabs 12.01 "O=C1c3ccccc3N=C(N1)CN(C(C)C2CC2)C" 47P InChI InChI 1.03 "InChI=1S/C15H19N3O/c1-10(11-7-8-11)18(2)9-14-16-13-6-4-3-5-12(13)15(19)17-14/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,19)/t10-/m0/s1" 47P InChIKey InChI 1.03 CPCKLTIADHIWQT-JTQLQIEISA-N 47P SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2" 47P SMILES CACTVS 3.385 "C[CH](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2" 47P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2" 47P SMILES "OpenEye OEToolkits" 1.9.2 "CC(C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2" # 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 47P "SYSTEMATIC NAME" ACDLabs 12.01 "2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one" 47P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-3H-quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47P "Create component" 2015-02-11 EBI 47P "Initial release" 2016-03-02 RCSB #