data_VAP # _chem_comp.id VAP _chem_comp.name "6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-29 _chem_comp.pdbx_modified_date 2012-01-06 _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 263.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VAP _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 3NHK _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 VAP C1 C1 C 0 1 Y N N -2.522 -5.977 -16.424 -0.763 -1.684 0.091 C1 VAP 1 VAP C2 C2 C 0 1 Y N N -3.298 -7.034 -15.963 0.525 -1.139 0.014 C2 VAP 2 VAP C3 C3 C 0 1 Y N N -4.382 -6.756 -15.111 0.696 0.258 -0.040 C3 VAP 3 VAP C4 C4 C 0 1 Y N N -4.682 -5.438 -14.700 -0.422 1.089 -0.018 C4 VAP 4 VAP C5 C5 C 0 1 Y N N -3.891 -4.409 -15.186 -1.691 0.537 0.057 C5 VAP 5 VAP C6 C6 C 0 1 Y N N -2.835 -4.685 -16.033 -1.859 -0.849 0.112 C6 VAP 6 VAP C7 C7 C 0 1 N N N -2.975 -8.454 -16.353 1.707 -1.999 -0.009 C7 VAP 7 VAP C8 C8 C 0 1 N N N -3.783 -9.480 -15.867 2.932 -1.418 -0.083 C8 VAP 8 VAP C9 C9 C 0 1 N N N -4.843 -9.164 -15.005 3.050 -0.014 -0.135 C9 VAP 9 VAP N10 N10 N 0 1 N N N -5.188 -7.831 -14.693 1.970 0.786 -0.114 N10 VAP 10 VAP O11 O11 O 0 1 N N N -5.587 -10.081 -14.558 4.160 0.486 -0.201 O11 VAP 11 VAP C12 C12 C 0 1 N N N -6.361 -7.634 -13.812 2.147 2.239 -0.172 C12 VAP 12 VAP O13 O13 O 0 1 N N N -5.739 -5.214 -13.797 -0.268 2.440 -0.070 O13 VAP 13 VAP O14 O14 O 0 1 N N N -4.179 -3.132 -14.777 -2.780 1.351 0.079 O14 VAP 14 VAP O15 O15 O 0 1 N N N -2.067 -3.676 -16.506 -3.111 -1.376 0.186 O15 VAP 15 VAP C16 C16 C 0 1 N N N -1.804 -8.833 -17.241 1.569 -3.499 0.048 C16 VAP 16 VAP C17 C17 C 0 1 N N N -1.103 -3.872 -17.534 -3.213 -2.800 0.238 C17 VAP 17 VAP C18 C18 C 0 1 N N N -4.601 -2.083 -15.627 -3.421 1.610 -1.171 C18 VAP 18 VAP C19 C19 C 0 1 N N N -6.725 -4.176 -13.723 -0.286 3.143 1.174 C19 VAP 19 VAP H1 H1 H 0 1 N N N -1.684 -6.161 -17.080 -0.897 -2.755 0.128 H1 VAP 20 VAP H8 H8 H 0 1 N N N -3.595 -10.505 -16.150 3.819 -2.034 -0.101 H8 VAP 21 VAP H12 H12 H 0 1 N N N -6.840 -8.605 -13.615 2.126 2.648 0.839 H12 VAP 22 VAP H12A H12A H 0 0 N N N -6.034 -7.187 -12.861 3.105 2.471 -0.638 H12A VAP 23 VAP H12B H12B H 0 0 N N N -7.081 -6.964 -14.304 1.342 2.681 -0.759 H12B VAP 24 VAP H16 H16 H 0 1 N N N -1.784 -9.924 -17.376 1.490 -3.895 -0.964 H16 VAP 25 VAP H16A H16A H 0 0 N N N -1.914 -8.345 -18.220 2.444 -3.925 0.539 H16A VAP 26 VAP H16B H16B H 0 0 N N N -0.866 -8.504 -16.770 0.674 -3.760 0.612 H16B VAP 27 VAP H17 H17 H 0 1 N N N -0.602 -2.918 -17.754 -2.767 -3.230 -0.659 H17 VAP 28 VAP H17A H17A H 0 0 N N N -0.357 -4.609 -17.201 -2.687 -3.170 1.118 H17A VAP 29 VAP H17B H17B H 0 0 N N N -1.604 -4.241 -18.441 -4.263 -3.088 0.295 H17B VAP 30 VAP H18 H18 H 0 1 N N N -4.760 -1.171 -15.033 -3.843 0.684 -1.562 H18 VAP 31 VAP H18A H18A H 0 0 N N N -3.830 -1.895 -16.388 -4.218 2.340 -1.027 H18A VAP 32 VAP H18B H18B H 0 0 N N N -5.542 -2.367 -16.121 -2.692 2.004 -1.879 H18B VAP 33 VAP H19 H19 H 0 1 N N N -7.385 -4.357 -12.862 -0.061 4.196 1.000 H19 VAP 34 VAP H19A H19A H 0 0 N N N -6.225 -3.203 -13.604 -1.273 3.053 1.628 H19A VAP 35 VAP H19B H19B H 0 0 N N N -7.322 -4.171 -14.647 0.463 2.718 1.843 H19B VAP 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 VAP C1 C6 DOUB Y N 1 VAP C1 C2 SING Y N 2 VAP C1 H1 SING N N 3 VAP C7 C2 SING N N 4 VAP C2 C3 DOUB Y N 5 VAP C3 C4 SING Y N 6 VAP C3 N10 SING N N 7 VAP C5 C4 DOUB Y N 8 VAP C4 O13 SING N N 9 VAP C6 C5 SING Y N 10 VAP C5 O14 SING N N 11 VAP O15 C6 SING N N 12 VAP C16 C7 SING N N 13 VAP C7 C8 DOUB N N 14 VAP C8 C9 SING N N 15 VAP C8 H8 SING N N 16 VAP C9 N10 SING N N 17 VAP C9 O11 DOUB N N 18 VAP N10 C12 SING N N 19 VAP C12 H12 SING N N 20 VAP C12 H12A SING N N 21 VAP C12 H12B SING N N 22 VAP O13 C19 SING N N 23 VAP C18 O14 SING N N 24 VAP C17 O15 SING N N 25 VAP C16 H16 SING N N 26 VAP C16 H16A SING N N 27 VAP C16 H16B SING N N 28 VAP C17 H17 SING N N 29 VAP C17 H17A SING N N 30 VAP C17 H17B SING N N 31 VAP C18 H18 SING N N 32 VAP C18 H18A SING N N 33 VAP C18 H18B SING N N 34 VAP C19 H19 SING N N 35 VAP C19 H19A SING N N 36 VAP C19 H19B SING N N 37 # 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 VAP SMILES ACDLabs 12.01 "O=C2C=C(c1c(c(OC)c(OC)c(OC)c1)N2C)C" VAP SMILES_CANONICAL CACTVS 3.370 "COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C" VAP SMILES CACTVS 3.370 "COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C" VAP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C" VAP SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C" VAP InChI InChI 1.03 "InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3" VAP InChIKey InChI 1.03 QKOJIFYKROBOKN-UHFFFAOYSA-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 VAP "SYSTEMATIC NAME" ACDLabs 12.01 "6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one" VAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 6,7,8-trimethoxy-1,4-dimethyl-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 VAP "Create component" 2010-06-29 RCSB VAP "Modify aromatic_flag" 2011-06-04 RCSB VAP "Modify descriptor" 2011-06-04 RCSB #