data_MCV
# 
_chem_comp.id                                    MCV 
_chem_comp.name                                  "5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        330.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCV 
_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        3MCV 
_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 
MCV N1   N1   N 0 1 Y N N -26.981 -12.365 24.193 3.479  -1.758 0.046  N1   MCV 1  
MCV C2   C2   C 0 1 Y N N -26.731 -11.212 23.549 4.622  -1.116 0.252  C2   MCV 2  
MCV N3   N3   N 0 1 Y N N -25.498 -10.919 23.125 4.696  0.202  0.240  N3   MCV 3  
MCV C4   C4   C 0 1 Y N N -24.502 -11.755 23.343 3.609  0.951  0.017  C4   MCV 4  
MCV C5   C5   C 0 1 Y N N -24.708 -13.003 23.988 2.381  0.321  -0.205 C5   MCV 5  
MCV C6   C6   C 0 1 Y N N -26.016 -13.276 24.426 2.355  -1.097 -0.182 C6   MCV 6  
MCV CAA  CAA  C 0 1 N N N -22.231 -18.700 19.472 -6.884 1.139  -0.022 CAA  MCV 7  
MCV CAB  CAB  C 0 1 N N N -18.208 -14.919 23.475 -1.890 -3.447 -0.283 CAB  MCV 8  
MCV NAC  NAC  N 0 1 N N N -27.693 -10.355 23.339 5.773  -1.851 0.487  NAC  MCV 9  
MCV NAD  NAD  N 0 1 N N N -26.360 -14.416 25.061 1.171  -1.780 -0.394 NAD  MCV 10 
MCV CAE  CAE  C 0 1 Y N N -20.624 -17.350 21.198 -4.848 -0.636 -0.109 CAE  MCV 11 
MCV CAF  CAF  C 0 1 Y N N -19.815 -16.593 22.037 -3.831 -1.570 -0.162 CAF  MCV 12 
MCV CAG  CAG  C 0 1 Y N N -22.427 -13.185 23.558 1.683  2.542  -0.382 CAG  MCV 13 
MCV CAH  CAH  C 0 1 Y N N -22.419 -17.077 22.775 -3.248 1.074  0.428  CAH  MCV 14 
MCV CAI  CAI  C 0 1 N N N -22.153 -15.753 24.918 -0.809 0.561  0.638  CAI  MCV 15 
MCV CAJ  CAJ  C 0 1 N N N -23.565 -15.158 24.801 -0.111 0.858  -0.691 CAJ  MCV 16 
MCV OAM  OAM  O 0 1 N N N -22.777 -18.351 20.767 -5.559 1.607  0.239  OAM  MCV 17 
MCV OAN  OAN  O 0 1 N N N -19.500 -15.326 24.052 -1.520 -2.102 0.027  OAN  MCV 18 
MCV SAO  SAO  S 0 1 Y N N -22.915 -11.650 22.907 3.399  2.695  -0.058 SAO  MCV 19 
MCV CAP  CAP  C 0 1 Y N N -21.943 -17.603 21.567 -4.558 0.688  0.186  CAP  MCV 20 
MCV CAR  CAR  C 0 1 Y N N -21.604 -16.308 23.612 -2.232 0.141  0.375  CAR  MCV 21 
MCV CAT  CAT  C 0 1 Y N N -23.529 -13.783 24.105 1.312  1.278  -0.428 CAT  MCV 22 
MCV CAU  CAU  C 0 1 Y N N -20.299 -16.068 23.228 -2.521 -1.183 0.079  CAU  MCV 23 
MCV HAA  HAA  H 0 1 N N N -22.968 -19.294 18.911 -7.584 1.971  0.052  HAA  MCV 24 
MCV HAAA HAAA H 0 0 N N N -21.998 -17.782 18.913 -6.929 0.714  -1.025 HAAA MCV 25 
MCV HAAB HAAB H 0 0 N N N -21.312 -19.290 19.608 -7.150 0.375  0.709  HAAB MCV 26 
MCV HAB  HAB  H 0 1 N N N -17.645 -14.330 24.214 -1.000 -4.076 -0.293 HAB  MCV 27 
MCV HABA HABA H 0 0 N N N -17.630 -15.814 23.202 -2.587 -3.815 0.470  HABA MCV 28 
MCV HABB HABB H 0 0 N N N -18.384 -14.308 22.577 -2.367 -3.477 -1.263 HABB MCV 29 
MCV HNAC HNAC H 0 0 N N N -28.546 -10.711 23.720 5.735  -2.820 0.499  HNAC MCV 30 
MCV HNAA HNAA H 0 0 N N N -27.468 -9.487  23.781 6.616  -1.396 0.639  HNAA MCV 31 
MCV HNAD HNAD H 0 0 N N N -27.338 -14.400 25.270 1.181  -2.742 -0.515 HNAD MCV 32 
MCV HNAB HNAB H 0 0 N N N -26.158 -15.199 24.473 0.331  -1.296 -0.422 HNAB MCV 33 
MCV HAE  HAE  H 0 1 N N N -20.234 -17.738 20.269 -5.867 -0.936 -0.302 HAE  MCV 34 
MCV HAF  HAF  H 0 1 N N N -18.788 -16.409 21.757 -4.056 -2.601 -0.392 HAF  MCV 35 
MCV HAG  HAG  H 0 1 N N N -21.428 -13.595 23.535 1.014  3.378  -0.527 HAG  MCV 36 
MCV HAH  HAH  H 0 1 N N N -23.441 -17.270 23.067 -3.023 2.105  0.658  HAH  MCV 37 
MCV HAI  HAI  H 0 1 N N N -22.191 -16.576 25.647 -0.282 -0.243 1.153  HAI  MCV 38 
MCV HAIA HAIA H 0 0 N N N -21.476 -14.956 25.259 -0.803 1.456  1.260  HAIA MCV 39 
MCV HAJ  HAJ  H 0 1 N N N -24.193 -15.841 24.211 -0.117 -0.037 -1.313 HAJ  MCV 40 
MCV HAJA HAJA H 0 0 N N N -23.987 -15.037 25.810 -0.637 1.662  -1.206 HAJA MCV 41 
# 
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 
MCV C2  N1   DOUB Y N 1  
MCV N1  C6   SING Y N 2  
MCV N3  C2   SING Y N 3  
MCV NAC C2   SING N N 4  
MCV N3  C4   DOUB Y N 5  
MCV SAO C4   SING Y N 6  
MCV C4  C5   SING Y N 7  
MCV C5  CAT  SING Y N 8  
MCV C5  C6   DOUB Y N 9  
MCV C6  NAD  SING N N 10 
MCV CAA OAM  SING N N 11 
MCV CAA HAA  SING N N 12 
MCV CAA HAAA SING N N 13 
MCV CAA HAAB SING N N 14 
MCV CAB OAN  SING N N 15 
MCV CAB HAB  SING N N 16 
MCV CAB HABA SING N N 17 
MCV CAB HABB SING N N 18 
MCV NAC HNAC SING N N 19 
MCV NAC HNAA SING N N 20 
MCV NAD HNAD SING N N 21 
MCV NAD HNAB SING N N 22 
MCV CAE CAP  DOUB Y N 23 
MCV CAE CAF  SING Y N 24 
MCV CAE HAE  SING N N 25 
MCV CAF CAU  DOUB Y N 26 
MCV CAF HAF  SING N N 27 
MCV SAO CAG  SING Y N 28 
MCV CAG CAT  DOUB Y N 29 
MCV CAG HAG  SING N N 30 
MCV CAP CAH  SING Y N 31 
MCV CAH CAR  DOUB Y N 32 
MCV CAH HAH  SING N N 33 
MCV CAR CAI  SING N N 34 
MCV CAJ CAI  SING N N 35 
MCV CAI HAI  SING N N 36 
MCV CAI HAIA SING N N 37 
MCV CAT CAJ  SING N N 38 
MCV CAJ HAJ  SING N N 39 
MCV CAJ HAJA SING N N 40 
MCV OAM CAP  SING N N 41 
MCV CAU OAN  SING N N 42 
MCV CAU CAR  SING Y N 43 
# 
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 
MCV SMILES           ACDLabs              12.01 "n1c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N"                                                                                           
MCV SMILES_CANONICAL CACTVS               3.370 "COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1"                                                                                         
MCV SMILES           CACTVS               3.370 "COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1"                                                                                         
MCV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC"                                                                                         
MCV SMILES           "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC"                                                                                         
MCV InChI            InChI                1.03  "InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)" 
MCV InChIKey         InChI                1.03  XJFDLPAAAIBWID-UHFFFAOYSA-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 
MCV "SYSTEMATIC NAME" ACDLabs              12.01 "5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine" 
MCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-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 
MCV "Create component"     2010-04-09 RCSB 
MCV "Modify aromatic_flag" 2011-06-04 RCSB 
MCV "Modify descriptor"    2011-06-04 RCSB 
# 
