data_2V2 # _chem_comp.id 2V2 _chem_comp.name "1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-19 _chem_comp.pdbx_modified_date 2014-05-09 _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 471.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V2 _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 4OTQ _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 2V2 C1 C1 C 0 1 N N N 21.447 5.472 1.195 -5.179 -0.211 1.317 C1 2V2 1 2V2 C2 C2 C 0 1 N N N 22.654 5.818 0.557 -4.513 0.643 0.410 C2 2V2 2 2V2 C3 C3 C 0 1 N N N 23.763 6.235 1.256 -3.396 0.193 -0.234 C3 2V2 3 2V2 C4 C4 C 0 1 N N N 23.664 6.310 2.705 -2.934 -1.116 0.023 C4 2V2 4 2V2 C5 C5 C 0 1 N N N 22.454 5.975 3.295 -3.606 -1.910 0.906 C5 2V2 5 2V2 N6 N6 N 0 1 N N N 21.366 5.561 2.597 -4.715 -1.454 1.542 N6 2V2 6 2V2 O7 O7 O 0 1 N N N 20.459 5.113 0.579 -6.176 0.182 1.903 O7 2V2 7 2V2 C8 C8 C 0 1 N N N 20.102 5.326 3.278 -5.417 -2.328 2.485 C8 2V2 8 2V2 C9 C9 C 0 1 Y N N 24.840 6.760 3.476 -1.723 -1.627 -0.665 C9 2V2 9 2V2 C10 C10 C 0 1 Y N N 26.086 6.228 3.148 -1.846 -2.540 -1.711 C10 2V2 10 2V2 C11 C11 C 0 1 Y N N 27.247 6.563 3.745 -0.718 -3.014 -2.350 C11 2V2 11 2V2 C12 C12 C 0 1 Y N N 27.172 7.487 4.834 0.536 -2.587 -1.956 C12 2V2 12 2V2 C13 C13 C 0 1 Y N N 25.942 8.006 5.201 0.668 -1.677 -0.914 C13 2V2 13 2V2 C14 C14 C 0 1 Y N N 24.755 7.693 4.565 -0.460 -1.191 -0.271 C14 2V2 14 2V2 C15 C15 C 0 1 N N N 23.435 8.257 4.962 -0.320 -0.199 0.855 C15 2V2 15 2V2 N16 N16 N 0 1 N N N 25.894 8.942 6.280 1.940 -1.247 -0.517 N16 2V2 16 2V2 C17 C17 C 0 1 N N N 26.091 10.286 6.014 2.616 -1.935 0.442 C17 2V2 17 2V2 N18 N18 N 0 1 N N N 25.926 11.204 6.900 3.798 -1.599 0.863 N18 2V2 18 2V2 C19 C19 C 0 1 N N N 25.627 8.508 7.558 2.489 -0.153 -1.095 C19 2V2 19 2V2 O20 O20 O 0 1 N N N 25.419 7.329 7.795 1.898 0.470 -1.958 O20 2V2 20 2V2 C21 C21 C 0 1 Y N N 25.511 9.541 8.581 3.827 0.254 -0.640 C21 2V2 21 2V2 C22 C22 C 0 1 Y N N 25.620 10.897 8.197 4.450 -0.519 0.364 C22 2V2 22 2V2 C23 C23 C 0 1 Y N N 25.405 11.939 9.126 5.721 -0.158 0.816 C23 2V2 23 2V2 C24 C24 C 0 1 Y N N 25.100 11.592 10.465 6.346 0.946 0.282 C24 2V2 24 2V2 C25 C25 C 0 1 Y N N 24.993 10.244 10.863 5.728 1.707 -0.702 C25 2V2 25 2V2 C26 C26 C 0 1 Y N N 25.165 9.210 9.897 4.479 1.365 -1.171 C26 2V2 26 2V2 C27 C27 C 0 1 N N N 24.916 12.732 11.469 7.717 1.334 0.772 C27 2V2 27 2V2 C28 C28 C 0 1 N N N 23.860 13.723 10.881 8.189 2.585 0.028 C28 2V2 28 2V2 C29 C29 C 0 1 N N N 24.438 12.203 12.842 7.660 1.625 2.273 C29 2V2 29 2V2 C30 C30 C 0 1 N N N 26.267 13.444 11.671 8.695 0.186 0.512 C30 2V2 30 2V2 N31 N31 N 0 1 N N N 22.615 5.690 -0.861 -4.994 1.939 0.174 N31 2V2 31 2V2 C32 C32 C 0 1 N N N 23.665 5.690 -1.704 -6.239 2.118 -0.309 C32 2V2 32 2V2 O33 O33 O 0 1 N N N 24.812 5.884 -1.365 -6.976 1.162 -0.459 O33 2V2 33 2V2 N34 N34 N 0 1 N N N 23.334 5.463 -3.011 -6.668 3.355 -0.627 N34 2V2 34 2V2 C35 C35 C 0 1 N N N 24.436 5.431 -4.024 -8.021 3.550 -1.152 C35 2V2 35 2V2 H1 H1 H 0 1 N N N 24.678 6.498 0.745 -2.873 0.831 -0.931 H1 2V2 36 2V2 H2 H2 H 0 1 N N N 22.373 6.048 4.370 -3.251 -2.911 1.101 H2 2V2 37 2V2 H3 H3 H 0 1 N N N 20.242 5.441 4.363 -6.278 -1.801 2.897 H3 2V2 38 2V2 H4 H4 H 0 1 N N N 19.355 6.053 2.926 -5.755 -3.226 1.967 H4 2V2 39 2V2 H5 H5 H 0 1 N N N 19.752 4.306 3.060 -4.742 -2.608 3.293 H5 2V2 40 2V2 H6 H6 H 0 1 N N N 26.124 5.493 2.357 -2.824 -2.876 -2.021 H6 2V2 41 2V2 H7 H7 H 0 1 N N N 28.190 6.153 3.416 -0.816 -3.722 -3.160 H7 2V2 42 2V2 H8 H8 H 0 1 N N N 28.066 7.777 5.365 1.415 -2.962 -2.458 H8 2V2 43 2V2 H9 H9 H 0 1 N N N 22.971 7.607 5.719 -0.230 -0.733 1.800 H9 2V2 44 2V2 H10 H10 H 0 1 N N N 23.578 9.264 5.381 0.570 0.409 0.694 H10 2V2 45 2V2 H11 H11 H 0 1 N N N 22.781 8.317 4.079 -1.199 0.444 0.883 H11 2V2 46 2V2 H12 H12 H 0 1 N N N 26.396 10.577 5.020 2.146 -2.805 0.876 H12 2V2 47 2V2 H13 H13 H 0 1 N N N 25.471 12.974 8.823 6.210 -0.742 1.582 H13 2V2 48 2V2 H14 H14 H 0 1 N N N 24.782 9.996 11.893 6.235 2.570 -1.108 H14 2V2 49 2V2 H15 H15 H 0 1 N N N 25.029 8.176 10.179 4.006 1.958 -1.940 H15 2V2 50 2V2 H16 H16 H 0 1 N N N 23.707 14.556 11.583 7.493 3.402 0.213 H16 2V2 51 2V2 H17 H17 H 0 1 N N N 24.222 14.116 9.920 9.181 2.865 0.382 H17 2V2 52 2V2 H18 H18 H 0 1 N N N 22.908 13.194 10.726 8.231 2.378 -1.041 H18 2V2 53 2V2 H19 H19 H 0 1 N N N 24.316 13.046 13.538 7.323 0.734 2.803 H19 2V2 54 2V2 H20 H20 H 0 1 N N N 23.475 11.686 12.720 8.651 1.905 2.627 H20 2V2 55 2V2 H21 H21 H 0 1 N N N 25.183 11.501 13.244 6.963 2.442 2.458 H21 2V2 56 2V2 H22 H22 H 0 1 N N N 26.145 14.266 12.392 8.736 -0.021 -0.557 H22 2V2 57 2V2 H23 H23 H 0 1 N N N 27.006 12.726 12.056 9.687 0.467 0.866 H23 2V2 58 2V2 H24 H24 H 0 1 N N N 26.615 13.849 10.709 8.359 -0.705 1.042 H24 2V2 59 2V2 H25 H25 H 0 1 N N N 21.710 5.589 -1.275 -4.430 2.706 0.358 H25 2V2 60 2V2 H26 H26 H 0 1 N N N 22.382 5.322 -3.283 -6.080 4.118 -0.507 H26 2V2 61 2V2 H27 H27 H 0 1 N N N 24.013 5.240 -5.021 -8.136 2.986 -2.078 H27 2V2 62 2V2 H28 H28 H 0 1 N N N 24.959 6.399 -4.027 -8.749 3.199 -0.420 H28 2V2 63 2V2 H29 H29 H 0 1 N N N 25.146 4.631 -3.768 -8.186 4.609 -1.349 H29 2V2 64 # 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 2V2 C35 N34 SING N N 1 2V2 N34 C32 SING N N 2 2V2 C32 O33 DOUB N N 3 2V2 C32 N31 SING N N 4 2V2 N31 C2 SING N N 5 2V2 C2 C1 SING N N 6 2V2 C2 C3 DOUB N N 7 2V2 O7 C1 DOUB N N 8 2V2 C1 N6 SING N N 9 2V2 C3 C4 SING N N 10 2V2 N6 C8 SING N N 11 2V2 N6 C5 SING N N 12 2V2 C4 C5 DOUB N N 13 2V2 C4 C9 SING N N 14 2V2 C10 C9 DOUB Y N 15 2V2 C10 C11 SING Y N 16 2V2 C9 C14 SING Y N 17 2V2 C11 C12 DOUB Y N 18 2V2 C14 C15 SING N N 19 2V2 C14 C13 DOUB Y N 20 2V2 C12 C13 SING Y N 21 2V2 C13 N16 SING N N 22 2V2 C17 N16 SING N N 23 2V2 C17 N18 DOUB N N 24 2V2 N16 C19 SING N N 25 2V2 N18 C22 SING N N 26 2V2 C19 O20 DOUB N N 27 2V2 C19 C21 SING N N 28 2V2 C22 C21 DOUB Y N 29 2V2 C22 C23 SING Y N 30 2V2 C21 C26 SING Y N 31 2V2 C23 C24 DOUB Y N 32 2V2 C26 C25 DOUB Y N 33 2V2 C24 C25 SING Y N 34 2V2 C24 C27 SING N N 35 2V2 C28 C27 SING N N 36 2V2 C27 C30 SING N N 37 2V2 C27 C29 SING N N 38 2V2 C3 H1 SING N N 39 2V2 C5 H2 SING N N 40 2V2 C8 H3 SING N N 41 2V2 C8 H4 SING N N 42 2V2 C8 H5 SING N N 43 2V2 C10 H6 SING N N 44 2V2 C11 H7 SING N N 45 2V2 C12 H8 SING N N 46 2V2 C15 H9 SING N N 47 2V2 C15 H10 SING N N 48 2V2 C15 H11 SING N N 49 2V2 C17 H12 SING N N 50 2V2 C23 H13 SING N N 51 2V2 C25 H14 SING N N 52 2V2 C26 H15 SING N N 53 2V2 C28 H16 SING N N 54 2V2 C28 H17 SING N N 55 2V2 C28 H18 SING N N 56 2V2 C29 H19 SING N N 57 2V2 C29 H20 SING N N 58 2V2 C29 H21 SING N N 59 2V2 C30 H22 SING N N 60 2V2 C30 H23 SING N N 61 2V2 C30 H24 SING N N 62 2V2 N31 H25 SING N N 63 2V2 N34 H26 SING N N 64 2V2 C35 H27 SING N N 65 2V2 C35 H28 SING N N 66 2V2 C35 H29 SING N N 67 # 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 2V2 SMILES ACDLabs 12.01 "O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C" 2V2 InChI InChI 1.03 "InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)" 2V2 InChIKey InChI 1.03 MCCQXDYJMDEUOT-UHFFFAOYSA-N 2V2 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C" 2V2 SMILES CACTVS 3.385 "CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C" 2V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C" 2V2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)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 2V2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea" 2V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-[3-(7-tert-butyl-4-oxidanylidene-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-3-methyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2V2 "Create component" 2014-02-19 RCSB 2V2 "Initial release" 2014-05-14 RCSB #