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 
# 
