data_1VO
# 
_chem_comp.id                                    1VO 
_chem_comp.name                                  "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-20 
_chem_comp.pdbx_modified_date                    2014-02-14 
_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                        387.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1VO 
_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        4LAH 
_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 
1VO N12 N12 N 0 1 N N N -6.877  26.679 -4.448 5.458  -1.016 -2.239 N12 1VO 1  
1VO C3  C3  C 0 1 Y N N -6.009  27.722 -4.408 4.492  -1.182 -1.263 C3  1VO 2  
1VO N2  N2  N 0 1 Y N N -4.836  27.584 -3.737 4.803  -1.873 -0.170 N2  1VO 3  
1VO N4  N4  N 0 1 Y N N -6.357  28.877 -5.036 3.303  -0.643 -1.452 N4  1VO 4  
1VO C5  C5  C 0 1 Y N N -5.544  29.964 -5.021 2.339  -0.782 -0.529 C5  1VO 5  
1VO C10 C10 C 0 1 Y N N -5.888  31.155 -5.653 1.068  -0.223 -0.699 C10 1VO 6  
1VO C9  C9  C 0 1 Y N N -5.041  32.282 -5.652 0.113  -0.397 0.282  C9  1VO 7  
1VO C8  C8  C 0 1 Y N N -3.831  32.152 -4.962 0.405  -1.123 1.442  C8  1VO 8  
1VO C7  C7  C 0 1 Y N N -3.415  30.989 -4.307 1.636  -1.675 1.628  C7  1VO 9  
1VO C6  C6  C 0 1 Y N N -4.256  29.880 -4.318 2.624  -1.516 0.649  C6  1VO 10 
1VO C1  C1  C 0 1 Y N N -3.935  28.588 -3.656 3.921  -2.067 0.800  C1  1VO 11 
1VO N11 N11 N 0 1 N N N -2.774  28.424 -3.002 4.256  -2.786 1.927  N11 1VO 12 
1VO N13 N13 N 0 1 Y N N -5.418  33.435 -6.228 -1.159 0.159  0.116  N13 1VO 13 
1VO C17 C17 C 0 1 Y N N -4.919  34.079 -7.284 -1.461 1.496  0.049  C17 1VO 14 
1VO C22 C22 C 0 1 Y N N -3.742  33.679 -8.116 -0.481 2.595  0.147  C22 1VO 15 
1VO N26 N26 N 0 1 Y N N -3.141  32.458 -7.975 0.821  2.391  0.313  N26 1VO 16 
1VO C25 C25 C 0 1 Y N N -2.068  32.296 -8.790 1.574  3.432  0.384  C25 1VO 17 
1VO S24 S24 S 0 1 Y N N -1.909  33.790 -9.664 0.643  4.858  0.235  S24 1VO 18 
1VO C23 C23 C 0 1 Y N N -3.236  34.642 -8.992 -0.826 3.900  0.069  C23 1VO 19 
1VO N16 N16 N 0 1 Y N N -5.580  35.237 -7.526 -2.753 1.649  -0.116 N16 1VO 20 
1VO C15 C15 C 0 1 Y N N -6.561  35.325 -6.582 -3.356 0.435  -0.164 C15 1VO 21 
1VO C21 C21 C 0 1 Y N N -7.559  36.267 -6.319 -4.684 0.029  -0.321 C21 1VO 22 
1VO C20 C20 C 0 1 Y N N -8.442  36.086 -5.246 -4.993 -1.313 -0.329 C20 1VO 23 
1VO C28 C28 C 0 1 N N N -9.511  37.124 -4.990 -6.425 -1.749 -0.498 C28 1VO 24 
1VO C19 C19 C 0 1 Y N N -8.322  34.875 -4.373 -3.995 -2.266 -0.184 C19 1VO 25 
1VO C27 C27 C 0 1 N N N -9.264  34.657 -3.214 -4.352 -3.730 -0.197 C27 1VO 26 
1VO C18 C18 C 0 1 Y N N -7.323  33.931 -4.626 -2.679 -1.883 -0.029 C18 1VO 27 
1VO C14 C14 C 0 1 Y N N -6.441  34.122 -5.702 -2.349 -0.536 -0.017 C14 1VO 28 
1VO H1  H1  H 0 1 N N N -7.690  26.941 -4.968 6.341  -1.400 -2.118 H1  1VO 29 
1VO H2  H2  H 0 1 N N N -6.438  25.897 -4.889 5.252  -0.518 -3.046 H2  1VO 30 
1VO H3  H3  H 0 1 N N N -6.838  31.218 -6.163 0.835  0.339  -1.591 H3  1VO 31 
1VO H4  H4  H 0 1 N N N -3.173  33.008 -4.933 -0.356 -1.248 2.198  H4  1VO 32 
1VO H5  H5  H 0 1 N N N -2.461  30.952 -3.803 1.849  -2.233 2.528  H5  1VO 33 
1VO H6  H6  H 0 1 N N N -2.729  27.497 -2.629 5.147  -3.158 2.017  H6  1VO 34 
1VO H7  H7  H 0 1 N N N -2.012  28.567 -3.634 3.601  -2.920 2.629  H7  1VO 35 
1VO H8  H8  H 0 1 N N N -1.442  31.420 -8.877 2.645  3.407  0.518  H8  1VO 36 
1VO H9  H9  H 0 1 N N N -3.584  35.645 -9.191 -1.825 4.286  -0.065 H9  1VO 37 
1VO H10 H10 H 0 1 N N N -7.650  37.141 -6.947 -5.466 0.765  -0.434 H10 1VO 38 
1VO H11 H11 H 0 1 N N N -10.420 36.861 -5.551 -6.643 -1.877 -1.559 H11 1VO 39 
1VO H12 H12 H 0 1 N N N -9.740  37.157 -3.915 -6.581 -2.695 0.021  H12 1VO 40 
1VO H13 H13 H 0 1 N N N -9.150  38.110 -5.318 -7.088 -0.992 -0.080 H13 1VO 41 
1VO H14 H14 H 0 1 N N N -10.141 34.088 -3.556 -4.311 -4.105 -1.219 H14 1VO 42 
1VO H15 H15 H 0 1 N N N -8.747  34.094 -2.423 -3.644 -4.282 0.422  H15 1VO 43 
1VO H16 H16 H 0 1 N N N -9.590  35.630 -2.818 -5.359 -3.862 0.199  H16 1VO 44 
1VO H17 H17 H 0 1 N N N -7.230  33.058 -3.997 -1.908 -2.630 0.083  H17 1VO 45 
# 
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 
1VO S24 C23 SING Y N 1  
1VO S24 C25 SING Y N 2  
1VO C23 C22 DOUB Y N 3  
1VO C25 N26 DOUB Y N 4  
1VO C22 N26 SING Y N 5  
1VO C22 C17 SING N N 6  
1VO N16 C17 DOUB Y N 7  
1VO N16 C15 SING Y N 8  
1VO C17 N13 SING Y N 9  
1VO C15 C21 DOUB Y N 10 
1VO C15 C14 SING Y N 11 
1VO C21 C20 SING Y N 12 
1VO N13 C14 SING Y N 13 
1VO N13 C9  SING N N 14 
1VO C14 C18 DOUB Y N 15 
1VO C10 C9  DOUB Y N 16 
1VO C10 C5  SING Y N 17 
1VO C9  C8  SING Y N 18 
1VO C20 C28 SING N N 19 
1VO C20 C19 DOUB Y N 20 
1VO N4  C5  DOUB Y N 21 
1VO N4  C3  SING Y N 22 
1VO C5  C6  SING Y N 23 
1VO C8  C7  DOUB Y N 24 
1VO C18 C19 SING Y N 25 
1VO N12 C3  SING N N 26 
1VO C3  N2  DOUB Y N 27 
1VO C19 C27 SING N N 28 
1VO C6  C7  SING Y N 29 
1VO C6  C1  DOUB Y N 30 
1VO N2  C1  SING Y N 31 
1VO C1  N11 SING N N 32 
1VO N12 H1  SING N N 33 
1VO N12 H2  SING N N 34 
1VO C10 H3  SING N N 35 
1VO C8  H4  SING N N 36 
1VO C7  H5  SING N N 37 
1VO N11 H6  SING N N 38 
1VO N11 H7  SING N N 39 
1VO C25 H8  SING N N 40 
1VO C23 H9  SING N N 41 
1VO C21 H10 SING N N 42 
1VO C28 H11 SING N N 43 
1VO C28 H12 SING N N 44 
1VO C28 H13 SING N N 45 
1VO C27 H14 SING N N 46 
1VO C27 H15 SING N N 47 
1VO C27 H16 SING N N 48 
1VO C18 H17 SING N N 49 
# 
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 
1VO SMILES           ACDLabs              12.01 "n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5"                                                                                         
1VO InChI            InChI                1.03  "InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)" 
1VO InChIKey         InChI                1.03  LTVJIDPPWFXVJV-UHFFFAOYSA-N                                                                                                                  
1VO SMILES_CANONICAL CACTVS               3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5"                                                                                             
1VO SMILES           CACTVS               3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5"                                                                                             
1VO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N"                                                                                           
1VO SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N"                                                                                           
# 
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 
1VO "SYSTEMATIC NAME" ACDLabs              12.01 "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" 
1VO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)benzimidazol-1-yl]quinazoline-2,4-diamine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1VO "Create component" 2013-06-20 RCSB 
1VO "Initial release"  2014-02-19 RCSB 
# 
