data_F5V # _chem_comp.id F5V _chem_comp.name "N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-01 _chem_comp.pdbx_modified_date 2018-04-27 _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 408.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F5V _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 6CKR _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 F5V C16 C1 C 0 1 N N N 12.208 -13.329 -12.092 6.303 -4.228 -0.358 C16 F5V 1 F5V N14 N1 N 0 1 Y N N 11.063 -12.579 -11.450 5.110 -3.391 -0.209 N14 F5V 2 F5V C15 C2 C 0 1 Y N N 11.107 -11.696 -10.438 5.071 -2.048 -0.305 C15 F5V 3 F5V N13 N2 N 0 1 Y N N 9.802 -12.693 -11.929 3.813 -3.850 0.052 N13 F5V 4 F5V C12 C3 C 0 1 Y N N 9.068 -11.890 -11.148 3.013 -2.819 0.119 C12 F5V 5 F5V C11 C4 C 0 1 Y N N 9.849 -11.272 -10.227 3.778 -1.657 -0.103 C11 F5V 6 F5V C6 C5 C 0 1 Y N N 9.399 -10.377 -9.265 3.271 -0.263 -0.119 C6 F5V 7 F5V C1 C6 C 0 1 Y N N 8.026 -10.076 -9.131 1.921 -0.017 0.104 C1 F5V 8 F5V C2 C7 C 0 1 Y N N 7.529 -9.152 -8.164 1.456 1.293 0.086 C2 F5V 9 F5V C5 C8 C 0 1 Y N N 10.272 -9.708 -8.386 4.155 0.796 -0.353 C5 F5V 10 F5V C4 C9 C 0 1 Y N N 9.859 -8.827 -7.370 3.710 2.086 -0.372 C4 F5V 11 F5V C3 C10 C 0 1 Y N N 8.464 -8.521 -7.267 2.357 2.356 -0.156 C3 F5V 12 F5V C7 C11 C 0 1 N N N 7.978 -7.620 -6.261 1.831 3.725 -0.168 C7 F5V 13 F5V O17 O1 O 0 1 N N N 8.724 -7.023 -5.481 2.576 4.666 -0.374 O17 F5V 14 F5V N8 N3 N 0 1 N N N 6.636 -7.347 -6.151 0.519 3.934 0.051 N8 F5V 15 F5V C18 C12 C 0 1 N N N 6.124 -6.462 -5.133 0.012 5.308 0.035 C18 F5V 16 F5V C9 C13 C 0 1 N N N 5.730 -8.003 -7.013 -0.355 2.915 0.286 C9 F5V 17 F5V C10 C14 C 0 1 N N N 6.134 -8.868 -8.005 0.039 1.618 0.315 C10 F5V 18 F5V C19 C15 C 0 1 Y N N 5.088 -9.429 -8.845 -0.945 0.541 0.573 C19 F5V 19 F5V C24 C16 C 0 1 Y N N 3.982 -10.090 -8.278 -1.971 0.299 -0.338 C24 F5V 20 F5V C20 C17 C 0 1 Y N N 5.188 -9.297 -10.272 -0.844 -0.237 1.726 C20 F5V 21 F5V C21 C18 C 0 1 Y N N 4.172 -9.831 -11.119 -1.758 -1.244 1.963 C21 F5V 22 F5V C22 C19 C 0 1 Y N N 3.043 -10.502 -10.574 -2.776 -1.485 1.060 C22 F5V 23 F5V C23 C20 C 0 1 Y N N 2.929 -10.623 -9.152 -2.889 -0.711 -0.090 C23 F5V 24 F5V N25 N4 N 0 1 N N N 1.818 -11.287 -8.726 -3.919 -0.958 -1.000 N25 F5V 25 F5V S26 S1 S 0 1 N N N 1.511 -11.472 -7.145 -5.463 -1.207 -0.455 S26 F5V 26 F5V O29 O2 O 0 1 N N N 0.364 -12.468 -7.105 -6.217 -1.446 -1.635 O29 F5V 27 F5V O28 O3 O 0 1 N N N 2.676 -12.022 -6.428 -5.325 -2.211 0.542 O28 F5V 28 F5V C27 C21 C 0 1 N N N 1.035 -9.871 -6.507 -5.939 0.374 0.296 C27 F5V 29 F5V H1 H1 H 0 1 N N N 11.830 -13.921 -12.939 6.780 -4.358 0.613 H1 F5V 30 F5V H2 H2 H 0 1 N N N 12.960 -12.612 -12.452 6.017 -5.201 -0.756 H2 F5V 31 F5V H3 H3 H 0 1 N N N 12.667 -14.000 -11.352 7.001 -3.747 -1.044 H3 F5V 32 F5V H4 H4 H 0 1 N N N 11.988 -11.385 -9.896 5.910 -1.398 -0.505 H4 F5V 33 F5V H5 H5 H 0 1 N N N 8.001 -11.753 -11.239 1.951 -2.853 0.308 H5 F5V 34 F5V H6 H6 H 0 1 N N N 7.322 -10.566 -9.788 1.241 -0.835 0.288 H6 F5V 35 F5V H7 H7 H 0 1 N N N 11.332 -9.883 -8.500 5.202 0.591 -0.520 H7 F5V 36 F5V H8 H8 H 0 1 N N N 10.574 -8.393 -6.687 4.401 2.895 -0.554 H8 F5V 37 F5V H9 H9 H 0 1 N N N 6.962 -6.040 -4.558 0.833 5.996 -0.165 H9 F5V 38 F5V H10 H10 H 0 1 N N N 5.558 -5.647 -5.607 -0.744 5.408 -0.744 H10 F5V 39 F5V H11 H11 H 0 1 N N N 5.462 -7.024 -4.458 -0.431 5.543 1.003 H11 F5V 40 F5V H12 H12 H 0 1 N N N 4.673 -7.818 -6.889 -1.396 3.148 0.454 H12 F5V 41 F5V H13 H13 H 0 1 N N N 3.908 -10.204 -7.207 -2.052 0.895 -1.234 H13 F5V 42 F5V H14 H14 H 0 1 N N N 6.037 -8.791 -10.706 -0.050 -0.052 2.434 H14 F5V 43 F5V H15 H15 H 0 1 N N N 4.262 -9.724 -12.190 -1.674 -1.849 2.854 H15 F5V 44 F5V H16 H16 H 0 1 N N N 2.284 -10.914 -11.222 -3.488 -2.275 1.249 H16 F5V 45 F5V H17 H17 H 0 1 N N N 1.032 -10.805 -9.114 -3.731 -0.983 -1.951 H17 F5V 46 F5V H18 H18 H 0 1 N N N 0.817 -9.954 -5.432 -5.896 1.161 -0.457 H18 F5V 47 F5V H19 H19 H 0 1 N N N 1.857 -9.156 -6.660 -6.955 0.300 0.685 H19 F5V 48 F5V H20 H20 H 0 1 N N N 0.138 -9.517 -7.036 -5.254 0.611 1.109 H20 F5V 49 # 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 F5V C16 N14 SING N N 1 F5V N13 N14 SING Y N 2 F5V N13 C12 DOUB Y N 3 F5V N14 C15 SING Y N 4 F5V C12 C11 SING Y N 5 F5V C21 C22 DOUB Y N 6 F5V C21 C20 SING Y N 7 F5V C22 C23 SING Y N 8 F5V C15 C11 DOUB Y N 9 F5V C20 C19 DOUB Y N 10 F5V C11 C6 SING N N 11 F5V C6 C1 DOUB Y N 12 F5V C6 C5 SING Y N 13 F5V C23 N25 SING N N 14 F5V C23 C24 DOUB Y N 15 F5V C1 C2 SING Y N 16 F5V C19 C24 SING Y N 17 F5V C19 C10 SING N N 18 F5V N25 S26 SING N N 19 F5V C5 C4 DOUB Y N 20 F5V C2 C10 SING N N 21 F5V C2 C3 DOUB Y N 22 F5V C10 C9 DOUB N N 23 F5V C4 C3 SING Y N 24 F5V C3 C7 SING N N 25 F5V S26 O29 DOUB N N 26 F5V S26 C27 SING N N 27 F5V S26 O28 DOUB N N 28 F5V C9 N8 SING N N 29 F5V C7 N8 SING N N 30 F5V C7 O17 DOUB N N 31 F5V N8 C18 SING N N 32 F5V C16 H1 SING N N 33 F5V C16 H2 SING N N 34 F5V C16 H3 SING N N 35 F5V C15 H4 SING N N 36 F5V C12 H5 SING N N 37 F5V C1 H6 SING N N 38 F5V C5 H7 SING N N 39 F5V C4 H8 SING N N 40 F5V C18 H9 SING N N 41 F5V C18 H10 SING N N 42 F5V C18 H11 SING N N 43 F5V C9 H12 SING N N 44 F5V C24 H13 SING N N 45 F5V C20 H14 SING N N 46 F5V C21 H15 SING N N 47 F5V C22 H16 SING N N 48 F5V N25 H17 SING N N 49 F5V C27 H18 SING N N 50 F5V C27 H19 SING N N 51 F5V C27 H20 SING N N 52 # 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 F5V SMILES ACDLabs 12.01 "Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O" F5V InChI InChI 1.03 "InChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3" F5V InChIKey InChI 1.03 XUAJCFLNMSRSIO-UHFFFAOYSA-N F5V SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2" F5V SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2" F5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C" F5V SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C" # 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 F5V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide" F5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinolin-4-yl]phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F5V "Create component" 2018-03-01 RCSB F5V "Initial release" 2018-05-02 RCSB #