data_M76 # _chem_comp.id M76 _chem_comp.name "N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-16 _chem_comp.pdbx_modified_date 2013-03-29 _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 328.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M76 _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 4IKF _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 M76 O1 O1 O 0 1 N N N -37.237 33.313 -22.532 -0.274 0.370 2.599 O1 M76 1 M76 C2 C2 C 0 1 N N N -36.919 33.416 -21.349 -0.200 0.091 1.416 C2 M76 2 M76 N3 N3 N 0 1 N N N -36.694 34.648 -20.787 1.003 0.034 0.812 N3 M76 3 M76 C4 C4 C 0 1 N N N -36.765 35.908 -21.471 2.212 0.413 1.548 C4 M76 4 M76 C5 C5 C 0 1 Y N N -38.103 36.573 -21.278 3.414 0.260 0.652 C5 M76 5 M76 C6 C6 C 0 1 Y N N -38.934 36.832 -22.378 4.093 -0.944 0.606 C6 M76 6 M76 C7 C7 C 0 1 Y N N -40.177 37.439 -22.196 5.195 -1.085 -0.216 C7 M76 7 M76 C8 C8 C 0 1 Y N N -40.591 37.778 -20.912 5.620 -0.021 -0.992 C8 M76 8 M76 C10 C10 C 0 1 Y N N -39.791 37.514 -19.807 4.940 1.184 -0.945 C10 M76 9 M76 C11 C11 C 0 1 Y N N -38.549 36.907 -19.988 3.835 1.322 -0.127 C11 M76 10 M76 C12 C12 C 0 1 N N N -36.736 32.208 -20.401 -1.418 -0.187 0.652 C12 M76 11 M76 C13 C13 C 0 1 N N N -36.434 32.438 -19.079 -1.789 -1.492 0.369 C13 M76 12 M76 O14 O14 O 0 1 N N N -36.276 33.570 -18.514 -1.013 -2.505 0.808 O14 M76 13 M76 N15 N15 N 0 1 N N N -36.271 31.310 -18.226 -2.914 -1.779 -0.338 N15 M76 14 M76 O16 O16 O 0 1 N N N -35.968 31.496 -16.857 -3.232 -3.135 -0.590 O16 M76 15 M76 C17 C17 C 0 1 N N N -36.382 29.970 -18.600 -3.736 -0.822 -0.808 C17 M76 16 M76 O18 O18 O 0 1 N N N -36.242 28.974 -17.884 -4.732 -1.130 -1.436 O18 M76 17 M76 C19 C19 C 0 1 Y N N -36.703 29.729 -20.023 -3.431 0.591 -0.561 C19 M76 18 M76 C20 C20 C 0 1 Y N N -36.824 28.392 -20.456 -4.257 1.614 -1.031 C20 M76 19 M76 C21 C21 C 0 1 Y N N -37.121 28.100 -21.781 -3.928 2.926 -0.773 C21 M76 20 M76 C22 C22 C 0 1 Y N N -37.296 29.144 -22.674 -2.783 3.242 -0.053 C22 M76 21 M76 C23 C23 C 0 1 Y N N -37.174 30.472 -22.239 -1.953 2.248 0.420 C23 M76 22 M76 C24 C24 C 0 1 Y N N -36.877 30.804 -20.903 -2.271 0.914 0.176 C24 M76 23 M76 F9 F9 F 0 1 N N N -41.784 38.363 -20.739 6.698 -0.158 -1.795 F9 M76 24 M76 H1 H1 H 0 1 N N N -36.460 34.670 -19.815 1.069 -0.259 -0.111 H1 M76 25 M76 H2 H2 H 0 1 N N N -36.602 35.740 -22.546 2.130 1.450 1.872 H2 M76 26 M76 H3 H3 H 0 1 N N N -35.978 36.570 -21.081 2.324 -0.232 2.419 H3 M76 27 M76 H4 H4 H 0 1 N N N -38.610 36.560 -23.372 3.761 -1.774 1.212 H4 M76 28 M76 H5 H5 H 0 1 N N N -40.812 37.644 -23.045 5.725 -2.026 -0.252 H5 M76 29 M76 H6 H6 H 0 1 N N N -40.129 37.777 -18.815 5.271 2.016 -1.550 H6 M76 30 M76 H7 H7 H 0 1 N N N -37.926 36.692 -19.132 3.301 2.260 -0.093 H7 M76 31 M76 H9 H9 H 0 1 N N N -35.892 30.650 -16.431 -4.046 -3.260 -1.098 H9 M76 32 M76 H10 H10 H 0 1 N N N -36.684 27.587 -19.750 -5.149 1.377 -1.592 H10 M76 33 M76 H11 H11 H 0 1 N N N -37.214 27.075 -22.110 -4.566 3.718 -1.136 H11 M76 34 M76 H12 H12 H 0 1 N N N -37.527 28.935 -23.708 -2.538 4.277 0.134 H12 M76 35 M76 H13 H13 H 0 1 N N N -37.313 31.269 -22.955 -1.065 2.502 0.979 H13 M76 36 M76 H8 H8 H 0 1 N N N -36.074 33.440 -17.595 -1.301 -3.403 0.593 H8 M76 37 # 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 M76 C22 C23 DOUB Y N 1 M76 C22 C21 SING Y N 2 M76 O1 C2 DOUB N N 3 M76 C6 C7 DOUB Y N 4 M76 C6 C5 SING Y N 5 M76 C23 C24 SING Y N 6 M76 C7 C8 SING Y N 7 M76 C21 C20 DOUB Y N 8 M76 C4 C5 SING N N 9 M76 C4 N3 SING N N 10 M76 C2 N3 SING N N 11 M76 C2 C12 SING N N 12 M76 C5 C11 DOUB Y N 13 M76 C8 F9 SING N N 14 M76 C8 C10 DOUB Y N 15 M76 C24 C12 SING N N 16 M76 C24 C19 DOUB Y N 17 M76 C20 C19 SING Y N 18 M76 C12 C13 DOUB N N 19 M76 C19 C17 SING N N 20 M76 C11 C10 SING Y N 21 M76 C13 O14 SING N N 22 M76 C13 N15 SING N N 23 M76 C17 N15 SING N N 24 M76 C17 O18 DOUB N N 25 M76 N15 O16 SING N N 26 M76 N3 H1 SING N N 27 M76 C4 H2 SING N N 28 M76 C4 H3 SING N N 29 M76 C6 H4 SING N N 30 M76 C7 H5 SING N N 31 M76 C10 H6 SING N N 32 M76 C11 H7 SING N N 33 M76 O16 H9 SING N N 34 M76 C20 H10 SING N N 35 M76 C21 H11 SING N N 36 M76 C22 H12 SING N N 37 M76 C23 H13 SING N N 38 M76 O14 H8 SING N N 39 # 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 M76 SMILES ACDLabs 12.01 "Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23" M76 InChI InChI 1.03 "InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)" M76 InChIKey InChI 1.03 KKAHXTQWSHRJRB-UHFFFAOYSA-N M76 SMILES_CANONICAL CACTVS 3.370 "ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O" M76 SMILES CACTVS 3.370 "ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O" M76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F" M76 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F" # 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 M76 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide" M76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M76 "Create component" 2013-01-16 RCSB M76 "Modify formula" 2013-02-21 RCSB M76 "Initial release" 2013-04-03 RCSB #