data_5HL # _chem_comp.id 5HL _chem_comp.name "3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2016-09-23 _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 242.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HL _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 5DQ1 _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 5HL C4 C1 C 0 1 Y N N -12.089 1.006 -1.083 3.333 -2.259 0.291 C4 5HL 1 5HL C5 C2 C 0 1 Y N N -13.126 1.868 -0.782 1.996 -2.381 0.040 C5 5HL 2 5HL C6 C3 C 0 1 Y N N -12.902 2.988 0.024 1.230 -1.237 -0.209 C6 5HL 3 5HL N1 N1 N 0 1 N N N -11.369 4.346 1.292 1.082 1.155 -0.446 N1 5HL 4 5HL C7 C4 C 0 1 N N N -13.929 3.941 0.334 -0.205 -1.331 -0.482 C7 5HL 5 5HL C8 C5 C 0 1 N N N -13.620 5.023 1.058 -0.896 -0.188 -0.717 C8 5HL 6 5HL C9 C6 C 0 1 N N N -14.608 6.154 1.359 -2.375 -0.250 -1.001 C9 5HL 7 5HL C10 C7 C 0 1 N N N -15.847 6.778 3.410 -4.570 -0.085 0.006 C10 5HL 8 5HL C11 C8 C 0 1 N N N -16.590 7.999 3.043 -5.424 -0.863 1.010 C11 5HL 9 5HL C12 C9 C 0 1 N N N -17.233 6.962 3.882 -5.476 0.666 0.984 C12 5HL 10 5HL C13 C10 C 0 1 N N N -12.299 5.285 1.592 -0.235 1.059 -0.696 C13 5HL 11 5HL C14 C11 C 0 1 Y N N -11.603 3.217 0.521 1.841 0.031 -0.199 C14 5HL 12 5HL O O1 O 0 1 N N N -11.996 6.277 2.257 -0.875 2.074 -0.909 O 5HL 13 5HL N N2 N 0 1 N N N -15.590 5.771 2.366 -3.122 -0.032 0.245 N 5HL 14 5HL C2 C12 C 0 1 Y N N -10.549 2.347 0.213 3.205 0.130 0.059 C2 5HL 15 5HL C1 C13 C 0 1 N N N -9.145 2.618 0.708 3.875 1.480 0.074 C1 5HL 16 5HL C C14 C 0 1 N N N -8.079 1.672 0.191 3.717 2.112 1.458 C 5HL 17 5HL C3 C15 C 0 1 Y N N -10.816 1.243 -0.591 3.940 -1.010 0.301 C3 5HL 18 5HL H1 H1 H 0 1 N N N -12.272 0.143 -1.705 3.923 -3.142 0.488 H1 5HL 19 5HL H2 H2 H 0 1 N N N -14.115 1.676 -1.171 1.532 -3.356 0.033 H2 5HL 20 5HL H3 H3 H 0 1 N N N -10.446 4.477 1.653 1.505 2.028 -0.439 H3 5HL 21 5HL H4 H4 H 0 1 N N N -14.940 3.787 -0.013 -0.702 -2.290 -0.497 H4 5HL 22 5HL H5 H5 H 0 1 N N N -14.047 7.027 1.724 -2.638 0.523 -1.723 H5 5HL 23 5HL H6 H6 H 0 1 N N N -15.136 6.420 0.431 -2.626 -1.229 -1.409 H6 5HL 24 5HL H7 H7 H 0 1 N N N -15.059 6.902 4.167 -4.873 -0.113 -1.041 H7 5HL 25 5HL H8 H8 H 0 1 N N N -16.309 8.967 3.483 -6.289 -1.402 0.623 H8 5HL 26 5HL H9 H9 H 0 1 N N N -16.921 8.151 2.005 -4.911 -1.336 1.847 H9 5HL 27 5HL H10 H10 H 0 1 N N N -17.430 7.159 4.946 -4.997 1.199 1.805 H10 5HL 28 5HL H11 H11 H 0 1 N N N -18.042 6.343 3.468 -6.374 1.133 0.581 H11 5HL 29 5HL H12 H12 H 0 1 N N N -16.454 5.583 1.899 -2.847 -0.697 0.952 H12 5HL 30 5HL H14 H14 H 0 1 N N N -9.154 2.552 1.806 4.935 1.361 -0.152 H14 5HL 31 5HL H15 H15 H 0 1 N N N -8.869 3.639 0.404 3.414 2.123 -0.675 H15 5HL 32 5HL H16 H16 H 0 1 N N N -7.102 1.956 0.609 4.202 3.089 1.469 H16 5HL 33 5HL H17 H17 H 0 1 N N N -8.323 0.643 0.495 2.658 2.231 1.684 H17 5HL 34 5HL H18 H18 H 0 1 N N N -8.039 1.730 -0.907 4.179 1.469 2.207 H18 5HL 35 5HL H19 H19 H 0 1 N N N -10.017 0.559 -0.836 4.998 -0.932 0.502 H19 5HL 36 # 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 5HL C4 C5 DOUB Y N 1 5HL C4 C3 SING Y N 2 5HL C5 C6 SING Y N 3 5HL C3 C2 DOUB Y N 4 5HL C6 C7 SING N N 5 5HL C6 C14 DOUB Y N 6 5HL C C1 SING N N 7 5HL C2 C14 SING Y N 8 5HL C2 C1 SING N N 9 5HL C7 C8 DOUB N N 10 5HL C14 N1 SING N N 11 5HL C8 C9 SING N N 12 5HL C8 C13 SING N N 13 5HL N1 C13 SING N N 14 5HL C9 N SING N N 15 5HL C13 O DOUB N N 16 5HL N C10 SING N N 17 5HL C11 C10 SING N N 18 5HL C11 C12 SING N N 19 5HL C10 C12 SING N N 20 5HL C4 H1 SING N N 21 5HL C5 H2 SING N N 22 5HL N1 H3 SING N N 23 5HL C7 H4 SING N N 24 5HL C9 H5 SING N N 25 5HL C9 H6 SING N N 26 5HL C10 H7 SING N N 27 5HL C11 H8 SING N N 28 5HL C11 H9 SING N N 29 5HL C12 H10 SING N N 30 5HL C12 H11 SING N N 31 5HL N H12 SING N N 32 5HL C1 H14 SING N N 33 5HL C1 H15 SING N N 34 5HL C H16 SING N N 35 5HL C H17 SING N N 36 5HL C H18 SING N N 37 5HL C3 H19 SING N N 38 # 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 5HL SMILES ACDLabs 12.01 "c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O" 5HL InChI InChI 1.03 "InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18)" 5HL InChIKey InChI 1.03 NRYCDZCJUHABBD-UHFFFAOYSA-N 5HL SMILES_CANONICAL CACTVS 3.385 "CCc1cccc2C=C(CNC3CC3)C(=O)Nc12" 5HL SMILES CACTVS 3.385 "CCc1cccc2C=C(CNC3CC3)C(=O)Nc12" 5HL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cccc2c1NC(=O)C(=C2)CNC3CC3" 5HL SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cccc2c1NC(=O)C(=C2)CNC3CC3" # 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 5HL "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one" 5HL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(cyclopropylamino)methyl]-8-ethyl-1H-quinolin-2-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 5HL "Create component" 2015-09-25 EBI 5HL "Initial release" 2016-09-28 RCSB #