data_V1G # _chem_comp.id V1G _chem_comp.name "(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 F2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-12 _chem_comp.pdbx_modified_date 2020-07-17 _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 535.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V1G _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 6XE4 _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 V1G C4 C1 C 0 1 N N N -40.519 -25.233 -3.759 8.988 -0.913 -1.567 C4 V1G 1 V1G C14 C2 C 0 1 Y N N -40.934 -28.608 -0.643 5.435 0.946 -0.767 C14 V1G 2 V1G C5 C3 C 0 1 Y N N -41.463 -26.692 -2.006 6.811 -0.990 -0.382 C5 V1G 3 V1G C6 C4 C 0 1 Y N N -41.476 -25.899 -0.887 5.852 -1.545 0.437 C6 V1G 4 V1G C11 C5 C 0 1 N N N -40.677 -28.326 1.868 3.182 1.094 0.315 C11 V1G 5 V1G C7 C6 C 0 1 Y N N -41.224 -26.442 0.368 4.658 -0.859 0.665 C7 V1G 6 V1G C8 C7 C 0 1 N N N -41.225 -25.591 1.542 3.607 -1.404 1.526 C8 V1G 7 V1G C13 C8 C 0 1 Y N N -40.970 -27.825 0.512 4.448 0.400 0.056 C13 V1G 8 V1G C3 C9 C 0 1 N N N -41.995 -27.157 -4.381 7.787 -3.086 -1.279 C3 V1G 9 V1G C1 C10 C 0 1 N N N -42.958 -25.154 -3.249 8.822 -1.958 0.696 C1 V1G 10 V1G C15 C11 C 0 1 Y N N -41.191 -28.046 -1.887 6.606 0.245 -0.980 C15 V1G 11 V1G C17 C12 C 0 1 Y N N -40.304 -27.792 4.182 1.066 1.161 1.373 C17 V1G 12 V1G C18 C13 C 0 1 Y N N -38.937 -27.801 4.496 -0.053 0.853 0.613 C18 V1G 13 V1G C19 C14 C 0 1 Y N N -38.552 -28.131 5.808 -1.251 1.520 0.874 C19 V1G 14 V1G C2 C15 C 0 1 N N N -41.735 -26.063 -3.345 8.097 -1.734 -0.632 C2 V1G 15 V1G C20 C16 C 0 1 Y N N -39.591 -28.457 6.702 -1.269 2.475 1.896 C20 V1G 16 V1G C21 C17 C 0 1 Y N N -40.918 -28.425 6.308 -0.112 2.722 2.605 C21 V1G 17 V1G C23 C18 C 0 1 N N N -37.137 -28.218 6.282 -2.473 1.225 0.087 C23 V1G 18 V1G C24 C19 C 0 1 N N N -36.729 -27.705 7.547 -3.194 0.033 0.319 C24 V1G 19 V1G C25 C20 C 0 1 N N N -35.421 -27.851 7.939 -4.317 -0.218 -0.417 C25 V1G 20 V1G C26 C21 C 0 1 N N N -34.503 -28.513 7.099 -4.730 0.719 -1.391 C26 V1G 21 V1G C29 C22 C 0 1 N N N -36.201 -28.850 5.496 -2.908 2.107 -0.859 C29 V1G 22 V1G C30 C23 C 0 1 N N N -33.919 -29.661 5.051 -4.467 2.810 -2.598 C30 V1G 23 V1G C32 C24 C 0 1 N N N -35.545 -26.943 10.232 -6.354 -1.323 0.131 C32 V1G 24 V1G C34 C25 C 0 1 N N S -34.710 -26.594 11.434 -7.172 -2.584 0.246 C34 V1G 25 V1G C36 C26 C 0 1 N N N -35.413 -26.790 12.772 -8.266 -2.814 -0.798 C36 V1G 26 V1G C37 C27 C 0 1 N N S -35.055 -25.381 12.288 -8.644 -2.437 0.635 C37 V1G 27 V1G C40 C28 C 0 1 N N N -37.922 -27.398 3.447 0.024 -0.185 -0.477 C40 V1G 28 V1G F16 F1 F 0 1 N N N -40.665 -29.927 -0.548 5.245 2.148 -1.353 F16 V1G 29 V1G F39 F2 F 0 1 N N N -36.100 -24.566 11.853 -9.128 -1.143 0.857 F39 V1G 30 V1G N10 N1 N 0 1 N N N -40.643 -27.428 2.881 2.273 0.507 1.121 N10 V1G 31 V1G N22 N2 N 0 1 Y N N -41.234 -28.084 5.071 1.003 2.073 2.332 N22 V1G 32 V1G N28 N3 N 0 1 N N N -34.903 -28.976 5.907 -4.022 1.846 -1.588 N28 V1G 33 V1G N31 N4 N 0 1 N N N -34.887 -27.419 9.159 -5.052 -1.394 -0.209 N31 V1G 34 V1G N9 N5 N 0 1 N N N -40.922 -26.077 2.693 2.509 -0.735 1.712 N9 V1G 35 V1G O12 O1 O 0 1 N N N -40.439 -29.517 2.072 2.956 2.180 -0.187 O12 V1G 36 V1G O27 O2 O 0 1 N N N -33.336 -28.646 7.463 -5.731 0.505 -2.054 O27 V1G 37 V1G O33 O3 O 0 1 N N N -36.745 -26.792 10.248 -6.868 -0.245 0.343 O33 V1G 38 V1G O41 O4 O 0 1 N N N -37.442 -28.447 2.613 -0.309 -1.466 0.061 O41 V1G 39 V1G H1 H1 H 0 1 N N N -40.338 -24.448 -3.010 8.471 -0.753 -2.513 H1 V1G 40 V1G H2 H2 H 0 1 N N N -39.636 -25.885 -3.827 9.208 0.050 -1.107 H2 V1G 41 V1G H3 H3 H 0 1 N N N -40.708 -24.768 -4.738 9.918 -1.451 -1.748 H3 V1G 42 V1G H4 H4 H 0 1 N N N -41.684 -24.843 -0.981 6.021 -2.507 0.897 H4 V1G 43 V1G H5 H5 H 0 1 N N N -41.481 -24.546 1.449 3.745 -2.361 2.005 H5 V1G 44 V1G H6 H6 H 0 1 N N N -42.870 -27.750 -4.077 8.718 -3.624 -1.459 H6 V1G 45 V1G H7 H7 H 0 1 N N N -42.187 -26.696 -5.361 7.153 -3.670 -0.613 H7 V1G 46 V1G H8 H8 H 0 1 N N N -41.115 -27.813 -4.451 7.271 -2.926 -2.225 H8 V1G 47 V1G H9 H9 H 0 1 N N N -42.772 -24.366 -2.504 9.043 -0.995 1.157 H9 V1G 48 V1G H10 H10 H 0 1 N N N -43.150 -24.693 -4.229 8.188 -2.543 1.362 H10 V1G 49 V1G H11 H11 H 0 1 N N N -43.833 -25.747 -2.945 9.753 -2.496 0.516 H11 V1G 50 V1G H12 H12 H 0 1 N N N -41.179 -28.669 -2.769 7.370 0.663 -1.620 H12 V1G 51 V1G H13 H13 H 0 1 N N N -39.347 -28.738 7.716 -2.177 3.012 2.127 H13 V1G 52 V1G H14 H14 H 0 1 N N N -41.696 -28.679 7.013 -0.119 3.458 3.396 H14 V1G 53 V1G H15 H15 H 0 1 N N N -37.440 -27.207 8.190 -2.862 -0.671 1.067 H15 V1G 54 V1G H17 H17 H 0 1 N N N -36.496 -29.253 4.539 -2.356 3.018 -1.034 H17 V1G 55 V1G H18 H18 H 0 1 N N N -32.938 -29.662 5.548 -4.002 2.574 -3.555 H18 V1G 56 V1G H19 H19 H 0 1 N N N -34.243 -30.698 4.877 -5.551 2.759 -2.697 H19 V1G 57 V1G H20 H20 H 0 1 N N N -33.842 -29.135 4.088 -4.177 3.816 -2.292 H20 V1G 58 V1G H35 H21 H 0 1 N N N -33.648 -26.877 11.396 -6.638 -3.458 0.618 H35 V1G 59 V1G H21 H22 H 0 1 N N N -36.464 -27.112 12.800 -8.394 -2.054 -1.569 H21 V1G 60 V1G H22 H23 H 0 1 N N N -34.871 -27.236 13.619 -8.451 -3.841 -1.115 H22 V1G 61 V1G H38 H24 H 0 1 N N N -34.207 -24.906 12.803 -9.079 -3.216 1.262 H38 V1G 62 V1G H23 H25 H 0 1 N N N -37.058 -26.957 3.966 -0.678 0.070 -1.271 H23 V1G 63 V1G H24 H26 H 0 1 N N N -38.388 -26.640 2.801 1.036 -0.212 -0.881 H24 V1G 64 V1G H25 H27 H 0 1 N N N -36.814 -28.096 1.992 -0.280 -2.184 -0.586 H25 V1G 65 V1G H16 H16 H 0 1 N N N -33.892 -27.471 9.244 -4.623 -2.258 -0.309 H16 V1G 66 # # 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 V1G C3 C2 SING N N 1 V1G C4 C2 SING N N 2 V1G C2 C1 SING N N 3 V1G C2 C5 SING N N 4 V1G C5 C15 DOUB Y N 5 V1G C5 C6 SING Y N 6 V1G C15 C14 SING Y N 7 V1G C6 C7 DOUB Y N 8 V1G C14 F16 SING N N 9 V1G C14 C13 DOUB Y N 10 V1G C7 C13 SING Y N 11 V1G C7 C8 SING N N 12 V1G C13 C11 SING N N 13 V1G C8 N9 DOUB N N 14 V1G C11 O12 DOUB N N 15 V1G C11 N10 SING N N 16 V1G O41 C40 SING N N 17 V1G N9 N10 SING N N 18 V1G N10 C17 SING N N 19 V1G C40 C18 SING N N 20 V1G C17 C18 DOUB Y N 21 V1G C17 N22 SING Y N 22 V1G C18 C19 SING Y N 23 V1G C30 N28 SING N N 24 V1G N22 C21 DOUB Y N 25 V1G C29 N28 SING N N 26 V1G C29 C23 DOUB N N 27 V1G C19 C23 SING N N 28 V1G C19 C20 DOUB Y N 29 V1G N28 C26 SING N N 30 V1G C23 C24 SING N N 31 V1G C21 C20 SING Y N 32 V1G C26 O27 DOUB N N 33 V1G C26 C25 SING N N 34 V1G C24 C25 DOUB N N 35 V1G C25 N31 SING N N 36 V1G N31 C32 SING N N 37 V1G C32 O33 DOUB N N 38 V1G C32 C34 SING N N 39 V1G C34 C37 SING N N 40 V1G C34 C36 SING N N 41 V1G F39 C37 SING N N 42 V1G C37 C36 SING N N 43 V1G C4 H1 SING N N 44 V1G C4 H2 SING N N 45 V1G C4 H3 SING N N 46 V1G C6 H4 SING N N 47 V1G C8 H5 SING N N 48 V1G C3 H6 SING N N 49 V1G C3 H7 SING N N 50 V1G C3 H8 SING N N 51 V1G C1 H9 SING N N 52 V1G C1 H10 SING N N 53 V1G C1 H11 SING N N 54 V1G C15 H12 SING N N 55 V1G C20 H13 SING N N 56 V1G C21 H14 SING N N 57 V1G C24 H15 SING N N 58 V1G C29 H17 SING N N 59 V1G C30 H18 SING N N 60 V1G C30 H19 SING N N 61 V1G C30 H20 SING N N 62 V1G C34 H35 SING N N 63 V1G C36 H21 SING N N 64 V1G C36 H22 SING N N 65 V1G C37 H38 SING N N 66 V1G C40 H23 SING N N 67 V1G C40 H24 SING N N 68 V1G O41 H25 SING N N 69 V1G N31 H16 SING N N 70 # # 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 V1G SMILES ACDLabs 12.01 "CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O)C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(C)C" V1G InChI InChI 1.03 "InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1" V1G InChIKey InChI 1.03 SEGFWFQHVPYNMS-QUCCMNQESA-N V1G SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO" V1G SMILES CACTVS 3.385 "CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO" V1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5C[C@@H]5F)C)CO" V1G SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO" # # 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 V1G "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide" V1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-~{N}-[5-[2-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-3-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-2-fluoranyl-cyclopropane-1-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 V1G "Create component" 2020-06-12 RCSB V1G "Initial release" 2020-07-22 RCSB ##