data_GVD
# 
_chem_comp.id                                    GVD 
_chem_comp.name                                  [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        381.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GVD CAL  CAL  C 0 1 N N N -31.465 44.628 -6.229  1.492  10.357 1.146  CAL  GVD 1  
GVD CAM  CAM  C 0 1 N N N -32.388 45.732 -6.779  0.146  10.393 0.482  CAM  GVD 2  
GVD CBB  CBB  C 0 1 N N N -32.183 45.578 -5.264  1.176  9.385  0.038  CBB  GVD 3  
GVD CAX  CAX  C 0 1 N N N -31.293 46.644 -4.576  0.970  7.914  0.376  CAX  GVD 4  
GVD CAK  CAK  C 0 1 N N N -30.523 47.574 -5.169  -0.121 7.134  0.079  CAK  GVD 5  
GVD NAS  NAS  N 0 1 N N N -31.222 46.750 -3.245  1.840  7.100  1.041  NAS  GVD 6  
GVD NAN  NAN  N 0 1 N N N -30.457 47.681 -3.010  1.394  5.843  1.199  NAN  GVD 7  
GVD CAV  CAV  C 0 1 N N N -29.990 48.232 -4.130  0.225  5.905  0.614  CAV  GVD 8  
GVD NAR  NAR  N 0 1 N N N -29.093 49.254 -4.055  -0.664 4.824  0.504  NAR  GVD 9  
GVD C6   C6   C 0 1 N N N -28.570 49.995 -5.057  -0.591 3.478  0.941  C6   GVD 10 
GVD N1   N1   N 0 1 N N N -28.656 49.597 -6.329  0.637  2.929  1.008  N1   GVD 11 
GVD C5   C5   C 0 1 N N N -27.895 51.209 -4.801  -1.763 2.803  1.271  C5   GVD 12 
GVD CAJ  CAJ  C 0 1 N N N -27.731 51.697 -3.505  -3.034 3.398  1.192  CAJ  GVD 13 
GVD CAD  CAD  C 0 1 N N N -27.062 52.904 -3.285  -4.167 2.666  1.537  CAD  GVD 14 
GVD CAC  CAC  C 0 1 N N N -26.550 53.637 -4.347  -4.030 1.348  1.958  CAC  GVD 15 
GVD CAI  CAI  C 0 1 N N N -26.702 53.153 -5.640  -2.763 0.764  2.033  CAI  GVD 16 
GVD C4   C4   C 0 1 N N N -27.371 51.945 -5.870  -1.612 1.472  1.694  C4   GVD 17 
GVD N3   N3   N 0 1 N N N -27.515 51.493 -7.132  -0.401 0.893  1.772  N3   GVD 18 
GVD C2   C2   C 0 1 N N N -28.145 50.320 -7.349  0.651  1.656  1.425  C2   GVD 19 
GVD NAQ  NAQ  N 0 1 N N N -28.295 49.861 -8.590  1.912  1.046  1.510  NAQ  GVD 20 
GVD CAU  CAU  C 0 1 N N N -28.642 48.579 -8.806  2.515  1.168  2.650  CAU  GVD 21 
GVD CAG  CAG  C 0 1 N N N -27.894 47.527 -8.269  3.855  0.582  2.905  CAG  GVD 22 
GVD CAE  CAE  C 0 1 N N N -28.265 46.202 -8.499  4.437  0.714  4.103  CAE  GVD 23 
GVD CAB  CAB  C 0 1 N N N -30.852 44.433 -10.585 4.904  3.433  4.655  CAB  GVD 24 
GVD NAA  NAA  N 0 1 N N N -31.529 44.471 -11.516 5.032  4.180  3.776  NAA  GVD 25 
GVD CAF  CAF  C 0 1 N N N -30.134 46.980 -9.817  2.480  2.034  4.942  CAF  GVD 26 
GVD CAH  CAH  C 0 1 N N N -29.764 48.299 -9.584  1.873  1.919  3.755  CAH  GVD 27 
GVD CA0  CA0  C 0 1 N N N -29.807 44.467 -9.542  4.771  2.519  5.781  CA0  GVD 28 
GVD CAT  CAT  C 0 1 N N N -29.386 45.927 -9.279  3.820  1.435  5.270  CAT  GVD 29 
GVD HAL1 1HAL H 0 0 N N N -31.512 43.534 -6.330  2.179  11.167 0.934  HAL1 GVD 30 
GVD HAL2 2HAL H 0 0 N N N -30.426 44.308 -6.398  1.541  9.984  2.161  HAL2 GVD 31 
GVD HAM1 1HAM H 0 0 N N N -32.182 46.576 -7.454  -0.705 10.043 1.053  HAM1 GVD 32 
GVD HAM2 2HAM H 0 0 N N N -33.249 45.778 -7.462  -0.071 11.227 -0.174 HAM2 GVD 33 
GVD HBB  HBB  H 0 1 N N N -32.853 45.454 -4.401  1.654  9.579  -0.923 HBB  GVD 34 
GVD HAK  HAK  H 0 1 N N N -30.371 47.748 -6.224  -1.014 7.442  -0.446 HAK  GVD 35 
GVD HAS  HAS  H 0 1 N N N -31.698 46.183 -2.573  2.752  7.336  1.412  HAS  GVD 36 
GVD HAR  HAR  H 0 1 N N N -28.779 49.488 -3.135  -1.528 5.042  0.021  HAR  GVD 37 
GVD HAJ  HAJ  H 0 1 N N N -28.123 51.139 -2.667  -3.167 4.426  0.866  HAJ  GVD 38 
GVD HAD  HAD  H 0 1 N N N -26.942 53.271 -2.276  -5.150 3.123  1.479  HAD  GVD 39 
GVD HAC  HAC  H 0 1 N N N -26.040 54.572 -4.170  -4.909 0.770  2.229  HAC  GVD 40 
GVD HAI  HAI  H 0 1 N N N -26.302 53.712 -6.473  -2.684 -0.270 2.364  HAI  GVD 41 
GVD HAG  HAG  H 0 1 N N N -27.021 47.742 -7.671  4.348  0.049  2.100  HAG  GVD 42 
GVD HAH  HAH  H 0 1 N N N -30.345 49.106 -10.005 0.905  2.371  3.574  HAH  GVD 43 
GVD HAE  HAE  H 0 1 N N N -27.687 45.394 -8.075  5.423  0.280  4.249  HAE  GVD 44 
GVD HAT  HAT  H 0 1 N N N -28.894 45.385 -10.100 3.670  0.701  6.073  HAT  GVD 45 
GVD HA01 1HA0 H 0 0 N N N -30.202 44.027 -8.614  5.711  2.056  6.051  HA01 GVD 46 
GVD HA02 2HA0 H 0 0 N N N -28.934 43.890 -9.881  4.324  2.992  6.646  HA02 GVD 47 
GVD HAF  HAF  H 0 1 N N N -31.006 46.766 -10.418 1.982  2.601  5.725  HAF  GVD 48 
# 
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 
GVD CAL CAM  SING N N 1  
GVD CAL CBB  SING N N 2  
GVD CAM CBB  SING N N 3  
GVD CBB CAX  SING N N 4  
GVD CAX CAK  DOUB N N 5  
GVD CAX NAS  SING N N 6  
GVD NAS NAN  SING N N 7  
GVD CAK CAV  SING N N 8  
GVD NAN CAV  DOUB N N 9  
GVD CAV NAR  SING N N 10 
GVD NAR C6   SING N N 11 
GVD C6  N1   DOUB N N 12 
GVD C6  C5   SING N N 13 
GVD C5  CAJ  DOUB N N 14 
GVD CAJ CAD  SING N N 15 
GVD CAD CAC  DOUB N N 16 
GVD CAC CAI  SING N N 17 
GVD C5  C4   SING N N 18 
GVD CAI C4   DOUB N N 19 
GVD C4  N3   SING N N 20 
GVD N1  C2   SING N N 21 
GVD N3  C2   DOUB N N 22 
GVD C2  NAQ  SING N N 23 
GVD NAQ CAU  DOUB N N 24 
GVD CAU CAG  SING N N 25 
GVD CAG CAE  DOUB N N 26 
GVD CAB NAA  TRIP N N 27 
GVD CAU CAH  SING N N 28 
GVD CAF CAH  DOUB N N 29 
GVD CAB CA0  SING N N 30 
GVD CAE CAT  SING N N 31 
GVD CAF CAT  SING N N 32 
GVD CA0 CAT  SING N N 33 
GVD CAL HAL1 SING N N 34 
GVD CAL HAL2 SING N N 35 
GVD CAM HAM1 SING N N 36 
GVD CAM HAM2 SING N N 37 
GVD CBB HBB  SING N N 38 
GVD CAK HAK  SING N N 39 
GVD NAS HAS  SING N N 40 
GVD NAR HAR  SING N N 41 
GVD CAJ HAJ  SING N N 42 
GVD CAD HAD  SING N N 43 
GVD CAC HAC  SING N N 44 
GVD CAI HAI  SING N N 45 
GVD CAG HAG  SING N N 46 
GVD CAH HAH  SING N N 47 
GVD CAE HAE  SING N N 48 
GVD CAT HAT  SING N N 49 
GVD CA0 HA01 SING N N 50 
GVD CA0 HA02 SING N N 51 
GVD CAF HAF  SING N N 52 
# 
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 
GVD SMILES           ACDLabs              10.04 N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5                                                                                                                                     
GVD InChI            InChI                1.02b InChI=1/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1/f/h26,28H 
GVD InChIKey         InChI                1.02b AWMNWCNUTIFHRJ-XNNWAMQHDR                                                                                                                                                                 
GVD SMILES_CANONICAL CACTVS               3.341 N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2                                                                                                                                      
GVD SMILES           CACTVS               3.341 N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2                                                                                                                                      
GVD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5                                                                                                                                  
GVD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5                                                                                                                                  
# 
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 
GVD "SYSTEMATIC NAME" ACDLabs              10.04 [(1S,4E)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile 
GVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]imino-1-cyclohexa-2,5-dienyl]ethanenitrile        
# 
