data_G9W # _chem_comp.id G9W _chem_comp.name "(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-01 _chem_comp.pdbx_modified_date 2015-08-07 _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 257.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9W _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 4G9W _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 G9W C1 C1 C 0 1 N N N 8.053 42.804 17.253 -0.435 0.933 0.004 C1 0CY 1 G9W N2 N2 N 0 1 N N N 7.559 42.051 16.224 0.355 2.056 -0.054 N2 0CY 2 G9W C3 C3 C 0 1 N N N 7.909 42.178 14.907 1.690 2.003 0.035 C3 0CY 3 G9W O4 O4 O 0 1 N N N 7.436 41.476 14.007 2.350 3.024 0.111 O4 0CY 4 G9W C5 C5 C 0 1 Y N N 8.914 43.226 14.589 2.349 0.693 0.023 C5 0CY 5 G9W C6 C6 C 0 1 Y N N 9.480 44.049 15.624 1.548 -0.479 -0.038 C6 0CY 6 G9W C7 C7 C 0 1 N N N 8.994 43.796 17.048 0.093 -0.303 0.063 C7 0CY 7 G9W C8 C8 C 0 1 N N N 9.488 44.582 18.220 -0.804 -1.493 0.290 C8 0CY 8 G9W O9 O9 O 0 1 N N N 8.468 44.643 19.212 -2.100 -1.087 0.738 O9 0CY 9 G9W C10 C10 C 0 1 N N R 8.249 43.316 19.714 -2.691 -0.124 -0.144 C10 0CY 10 G9W C11 C11 C 0 1 N N N 7.440 43.411 21.013 -4.162 0.079 0.222 C11 0CY 11 G9W C12 C12 C 0 1 N N N 8.194 44.282 22.010 -4.786 1.108 -0.724 C12 0CY 12 G9W C13 C13 C 0 1 N N N 7.228 42.038 21.628 -4.908 -1.250 0.092 C13 0CY 13 G9W C14 C14 C 0 1 N N N 7.506 42.486 18.635 -1.924 1.184 0.039 C14 0CY 14 G9W C15 C15 C 0 1 Y N N 10.477 45.047 15.171 2.203 -1.699 -0.190 C15 0CY 15 G9W C16 C16 C 0 1 N N N 11.147 45.955 16.154 1.502 -3.016 -0.401 C16 0CY 16 G9W C17 C17 C 0 1 Y N N 10.800 45.145 13.805 3.577 -1.752 -0.135 C17 0CY 17 G9W C18 C18 C 0 1 Y N N 10.203 44.319 12.851 4.346 -0.611 0.008 C18 0CY 18 G9W C19 C19 C 0 1 Y N N 9.268 43.364 13.238 3.741 0.611 0.075 C19 0CY 19 G9W H2 H2 H 0 1 N N N 10.380 44.094 18.640 -0.923 -2.046 -0.639 H2 0CY 20 G9W H3 H3 H 0 1 N N N 9.746 45.601 17.896 -0.378 -2.126 1.069 H3 0CY 21 G9W H4 H4 H 0 1 N N N 9.211 42.829 19.930 -2.608 -0.464 -1.175 H4 0CY 22 G9W H5 H5 H 0 1 N N N 6.463 43.868 20.797 -4.235 0.439 1.248 H5 0CY 23 G9W H6 H6 H 0 1 N N N 7.618 44.354 22.944 -4.713 0.749 -1.751 H6 0CY 24 G9W H7 H7 H 0 1 N N N 9.177 43.834 22.219 -5.834 1.253 -0.463 H7 0CY 25 G9W H8 H8 H 0 1 N N N 8.332 45.288 21.587 -4.254 2.055 -0.632 H8 0CY 26 G9W H9 H9 H 0 1 N N N 6.646 42.137 22.556 -4.835 -1.609 -0.934 H9 0CY 27 G9W H10 H10 H 0 1 N N N 6.681 41.399 20.919 -4.464 -1.983 0.766 H10 0CY 28 G9W H11 H11 H 0 1 N N N 8.204 41.583 21.854 -5.957 -1.105 0.353 H11 0CY 29 G9W H12 H12 H 0 1 N N N 6.434 42.729 18.665 -2.192 1.628 0.998 H12 0CY 30 G9W H13 H13 H 0 1 N N N 7.645 41.415 18.842 -2.191 1.875 -0.762 H13 0CY 31 G9W H14 H14 H 0 1 N N N 10.555 46.875 16.267 1.264 -3.135 -1.458 H14 0CY 32 G9W H15 H15 H 0 1 N N N 11.225 45.448 17.127 2.153 -3.829 -0.081 H15 0CY 33 G9W H16 H16 H 0 1 N N N 12.154 46.209 15.791 0.582 -3.036 0.183 H16 0CY 34 G9W H17 H17 H 0 1 N N N 11.527 45.877 13.487 4.060 -2.716 -0.223 H17 0CY 35 G9W H18 H18 H 0 1 N N N 10.468 44.422 11.809 5.421 -0.684 0.065 H18 0CY 36 G9W H19 H19 H 0 1 N N N 8.813 42.726 12.495 4.334 1.510 0.168 H19 0CY 37 G9W H20 H20 H 0 1 N N N 6.885 41.348 16.453 -0.076 2.920 -0.147 H20 0CY 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 G9W C18 C19 DOUB Y N 1 G9W C18 C17 SING Y N 2 G9W C19 C5 SING Y N 3 G9W C17 C15 DOUB Y N 4 G9W O4 C3 DOUB N N 5 G9W C5 C3 SING N N 6 G9W C5 C6 DOUB Y N 7 G9W C3 N2 SING N N 8 G9W C15 C6 SING Y N 9 G9W C15 C16 SING N N 10 G9W C6 C7 SING N N 11 G9W N2 C1 SING N N 12 G9W C7 C1 DOUB N N 13 G9W C7 C8 SING N N 14 G9W C1 C14 SING N N 15 G9W C8 O9 SING N N 16 G9W C14 C10 SING N N 17 G9W O9 C10 SING N N 18 G9W C10 C11 SING N N 19 G9W C11 C13 SING N N 20 G9W C11 C12 SING N N 21 G9W C8 H2 SING N N 22 G9W C8 H3 SING N N 23 G9W C10 H4 SING N N 24 G9W C11 H5 SING N N 25 G9W C12 H6 SING N N 26 G9W C12 H7 SING N N 27 G9W C12 H8 SING N N 28 G9W C13 H9 SING N N 29 G9W C13 H10 SING N N 30 G9W C13 H11 SING N N 31 G9W C14 H12 SING N N 32 G9W C14 H13 SING N N 33 G9W C16 H14 SING N N 34 G9W C16 H15 SING N N 35 G9W C16 H16 SING N N 36 G9W C17 H17 SING N N 37 G9W C18 H18 SING N N 38 G9W C19 H19 SING N N 39 G9W N2 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 G9W SMILES ACDLabs 12.01 "O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C" G9W InChI InChI 1.03 "InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1" G9W InChIKey InChI 1.03 IJUFQFXULPPVLY-CQSZACIVSA-N G9W SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2" G9W SMILES CACTVS 3.370 "CC(C)[CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2" G9W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O" G9W SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O" # 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 G9W "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one" G9W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-10-methyl-3-propan-2-yl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-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 G9W "Create component" 2012-08-01 RCSB G9W "Initial release" 2015-08-12 RCSB #