data_DYV # _chem_comp.id DYV _chem_comp.name "1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H24 Cl N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2018-01-12 _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 573.984 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYV _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 6BMY _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 DYV C2 C1 C 0 1 Y N N 15.259 46.164 29.231 4.642 -1.949 -2.754 C2 DYV 1 DYV C3 C2 C 0 1 Y N N 14.324 45.126 29.016 4.406 -1.278 -1.570 C3 DYV 2 DYV C4 C3 C 0 1 Y N N 14.679 43.759 29.232 3.240 -1.521 -0.860 C4 DYV 3 DYV C5 C4 C 0 1 Y N N 15.982 43.474 29.745 2.308 -2.450 -1.353 C5 DYV 4 DYV C6 C5 C 0 1 Y N N 16.894 44.534 30.001 2.559 -3.119 -2.549 C6 DYV 5 DYV C7 C6 C 0 1 N N N 16.403 42.042 30.019 1.076 -2.693 -0.581 C7 DYV 6 DYV C8 C7 C 0 1 Y N N 14.181 41.381 29.270 1.822 -1.110 1.028 C8 DYV 7 DYV C11 C8 C 0 1 Y N N 10.575 44.082 28.905 6.100 -0.154 0.601 C11 DYV 8 DYV C12 C9 C 0 1 Y N N 9.728 45.096 28.387 7.321 0.398 0.276 C12 DYV 9 DYV C13 C10 C 0 1 Y N N 9.929 45.575 27.066 7.439 1.762 0.071 C13 DYV 10 DYV C14 C11 C 0 1 Y N N 10.956 45.011 26.230 6.330 2.585 0.190 C14 DYV 11 DYV C17 C12 C 0 1 N N N 15.845 39.665 29.975 -0.335 -2.247 1.349 C17 DYV 12 DYV C18 C13 C 0 1 Y N N 15.753 39.166 31.414 -1.437 -1.360 0.831 C18 DYV 13 DYV C19 C14 C 0 1 Y N N 15.213 39.966 32.468 -1.162 -0.419 -0.146 C19 DYV 14 DYV C20 C15 C 0 1 Y N N 15.164 39.465 33.790 -2.167 0.396 -0.625 C20 DYV 15 DYV C21 C16 C 0 1 Y N N 15.652 38.170 34.099 -3.464 0.270 -0.124 C21 DYV 16 DYV C22 C17 C 0 1 Y N N 16.182 37.380 33.035 -3.735 -0.681 0.861 C22 DYV 17 DYV C23 C18 C 0 1 Y N N 16.237 37.867 31.703 -2.722 -1.494 1.329 C23 DYV 18 DYV C25 C19 C 0 1 N N N 14.097 38.469 37.388 -6.293 -0.551 -0.011 C25 DYV 19 DYV C26 C20 C 0 1 N N N 14.576 38.491 38.843 -7.624 -0.859 -0.742 C26 DYV 20 DYV C27 C21 C 0 1 N N N 15.922 39.215 38.781 -8.226 0.562 -0.905 C27 DYV 21 DYV C28 C22 C 0 1 N N S 16.317 39.281 37.288 -6.980 1.440 -1.148 C28 DYV 22 DYV C1 C23 C 0 1 Y N N 16.545 45.876 29.738 3.724 -2.865 -3.241 C1 DYV 23 DYV N1 N1 N 0 1 N N N 15.490 41.074 29.755 0.885 -2.016 0.571 N1 DYV 24 DYV N2 N2 N 0 1 Y N N 13.811 42.636 28.987 2.972 -0.865 0.333 N2 DYV 25 DYV C9 C24 C 0 1 Y N N 12.518 42.505 28.602 3.662 0.073 1.061 C9 DYV 26 DYV N3 N3 N 0 1 Y N N 12.172 41.212 28.521 2.934 0.347 2.120 N3 DYV 27 DYV N4 N4 N 0 1 Y N N 13.220 40.491 29.047 1.852 -0.348 2.101 N4 DYV 28 DYV C10 C25 C 0 1 Y N N 11.614 43.535 28.093 4.974 0.663 0.719 C10 DYV 29 DYV O1 O1 O 0 1 N N N 11.218 45.368 24.924 6.453 3.925 -0.008 O1 DYV 30 DYV C15 C26 C 0 1 N N N 10.405 46.376 24.302 7.753 4.414 -0.341 C15 DYV 31 DYV C16 C27 C 0 1 Y N N 11.802 44.000 26.767 5.093 2.042 0.517 C16 DYV 32 DYV O2 O2 O 0 1 N N N 12.782 43.449 25.983 4.004 2.846 0.635 O2 DYV 33 DYV CL1 CL1 CL 0 0 N N N 16.882 36.861 30.450 -3.058 -2.683 2.549 CL1 DYV 34 DYV C24 C28 C 0 1 N N N 15.503 37.602 35.502 -4.544 1.140 -0.633 C24 DYV 35 DYV O3 O3 O 0 1 N N N 15.421 36.373 35.605 -4.280 2.239 -1.081 O3 DYV 36 DYV N5 N5 N 0 1 N N N 15.345 38.387 36.610 -5.823 0.716 -0.601 N5 DYV 37 DYV C29 C29 C 0 1 N N N 17.817 38.964 37.126 -7.140 2.763 -0.444 C29 DYV 38 DYV O4 O4 O 0 1 N N N 18.673 39.795 37.413 -8.148 3.583 -0.779 O4 DYV 39 DYV O5 O5 O 0 1 N N N 18.216 37.751 36.682 -6.362 3.084 0.422 O5 DYV 40 DYV O6 O6 O 0 1 N N N 17.533 41.806 30.465 0.245 -3.489 -0.976 O6 DYV 41 DYV H1 H1 H 0 1 N N N 14.988 47.185 29.006 5.549 -1.754 -3.307 H1 DYV 42 DYV H2 H2 H 0 1 N N N 13.326 45.370 28.683 5.127 -0.566 -1.198 H2 DYV 43 DYV H3 H3 H 0 1 N N N 17.870 44.309 30.404 1.845 -3.834 -2.931 H3 DYV 44 DYV H4 H4 H 0 1 N N N 10.434 43.724 29.914 6.014 -1.219 0.760 H4 DYV 45 DYV H5 H5 H 0 1 N N N 8.933 45.502 28.996 8.190 -0.236 0.182 H5 DYV 46 DYV H6 H6 H 0 1 N N N 9.305 46.370 26.685 8.399 2.186 -0.183 H6 DYV 47 DYV H7 H7 H 0 1 N N N 15.171 39.049 29.362 -0.146 -2.016 2.398 H7 DYV 48 DYV H8 H8 H 0 1 N N N 16.882 39.523 29.636 -0.634 -3.291 1.255 H8 DYV 49 DYV H9 H9 H 0 1 N N N 14.841 40.957 32.254 -0.159 -0.322 -0.533 H9 DYV 50 DYV H10 H10 H 0 1 N N N 14.749 40.078 34.576 -1.951 1.130 -1.387 H10 DYV 51 DYV H11 H11 H 0 1 N N N 16.550 36.387 33.249 -4.736 -0.784 1.253 H11 DYV 52 DYV H12 H12 H 0 1 N N N 13.542 39.387 37.144 -6.467 -0.430 1.058 H12 DYV 53 DYV H13 H13 H 0 1 N N N 13.459 37.593 37.199 -5.570 -1.346 -0.190 H13 DYV 54 DYV H14 H14 H 0 1 N N N 13.866 39.040 39.480 -7.439 -1.318 -1.713 H14 DYV 55 DYV H15 H15 H 0 1 N N N 14.700 37.468 39.229 -8.269 -1.490 -0.131 H15 DYV 56 DYV H16 H16 H 0 1 N N N 16.680 38.657 39.350 -8.898 0.600 -1.763 H16 DYV 57 DYV H17 H17 H 0 1 N N N 15.827 40.230 39.194 -8.745 0.867 0.004 H17 DYV 58 DYV H18 H18 H 0 1 N N N 16.149 40.311 36.940 -6.844 1.603 -2.217 H18 DYV 59 DYV H19 H19 H 0 1 N N N 17.252 46.672 29.922 3.920 -3.379 -4.170 H19 DYV 60 DYV H20 H20 H 0 1 N N N 10.747 46.538 23.269 8.450 4.172 0.462 H20 DYV 61 DYV H21 H21 H 0 1 N N N 9.356 46.047 24.293 8.090 3.949 -1.268 H21 DYV 62 DYV H22 H22 H 0 1 N N N 10.490 47.316 24.868 7.712 5.496 -0.472 H22 DYV 63 DYV H23 H23 H 0 1 N N N 13.257 42.795 26.482 3.512 2.965 -0.189 H23 DYV 64 DYV H24 H24 H 0 1 N N N 19.536 39.425 37.266 -8.210 4.421 -0.300 H24 DYV 65 # 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 DYV C15 O1 SING N N 1 DYV O1 C14 SING N N 2 DYV O2 C16 SING N N 3 DYV C14 C16 DOUB Y N 4 DYV C14 C13 SING Y N 5 DYV C16 C10 SING Y N 6 DYV C13 C12 DOUB Y N 7 DYV C10 C9 SING N N 8 DYV C10 C11 DOUB Y N 9 DYV C12 C11 SING Y N 10 DYV N3 C9 DOUB Y N 11 DYV N3 N4 SING Y N 12 DYV C9 N2 SING Y N 13 DYV N2 C4 SING N N 14 DYV N2 C8 SING Y N 15 DYV C3 C2 DOUB Y N 16 DYV C3 C4 SING Y N 17 DYV N4 C8 DOUB Y N 18 DYV C2 C1 SING Y N 19 DYV C4 C5 DOUB Y N 20 DYV C8 N1 SING N N 21 DYV C1 C6 DOUB Y N 22 DYV C5 C6 SING Y N 23 DYV C5 C7 SING N N 24 DYV N1 C17 SING N N 25 DYV N1 C7 SING N N 26 DYV C17 C18 SING N N 27 DYV C7 O6 DOUB N N 28 DYV CL1 C23 SING N N 29 DYV C18 C23 DOUB Y N 30 DYV C18 C19 SING Y N 31 DYV C23 C22 SING Y N 32 DYV C19 C20 DOUB Y N 33 DYV C22 C21 DOUB Y N 34 DYV C20 C21 SING Y N 35 DYV C21 C24 SING N N 36 DYV C24 O3 DOUB N N 37 DYV C24 N5 SING N N 38 DYV N5 C28 SING N N 39 DYV N5 C25 SING N N 40 DYV O5 C29 DOUB N N 41 DYV C29 C28 SING N N 42 DYV C29 O4 SING N N 43 DYV C28 C27 SING N N 44 DYV C25 C26 SING N N 45 DYV C27 C26 SING N N 46 DYV C2 H1 SING N N 47 DYV C3 H2 SING N N 48 DYV C6 H3 SING N N 49 DYV C11 H4 SING N N 50 DYV C12 H5 SING N N 51 DYV C13 H6 SING N N 52 DYV C17 H7 SING N N 53 DYV C17 H8 SING N N 54 DYV C19 H9 SING N N 55 DYV C20 H10 SING N N 56 DYV C22 H11 SING N N 57 DYV C25 H12 SING N N 58 DYV C25 H13 SING N N 59 DYV C26 H14 SING N N 60 DYV C26 H15 SING N N 61 DYV C27 H16 SING N N 62 DYV C27 H17 SING N N 63 DYV C28 H18 SING N N 64 DYV C1 H19 SING N N 65 DYV C15 H20 SING N N 66 DYV C15 H21 SING N N 67 DYV C15 H22 SING N N 68 DYV O2 H23 SING N N 69 DYV O4 H24 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 DYV SMILES ACDLabs 12.01 "c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC" DYV InChI InChI 1.03 "InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1" DYV InChIKey InChI 1.03 SUGSJIDJUCFQEX-QFIPXVFZSA-N DYV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23" DYV SMILES CACTVS 3.385 "COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23" DYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O" DYV SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)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 DYV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline" DYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[3-chloranyl-4-[[1-(3-methoxy-2-oxidanyl-phenyl)-5-oxidanylidene-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]carbonylpyrrolidine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DYV "Create component" 2017-11-17 RCSB DYV "Initial release" 2018-01-17 RCSB #