data_55V
# 
_chem_comp.id                                    55V 
_chem_comp.name                                  6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-13 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        356.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     55V 
_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        3FQC 
_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 
55V C1P  C1P  C 0 1 N N N -31.907 20.577 7.642  -1.702 -2.533 -2.509 C1P  55V 1  
55V O1O  O1O  O 0 1 N N N -32.662 19.777 8.610  -2.745 -2.258 -1.571 O1O  55V 2  
55V C1N  C1N  C 0 1 Y N N -31.908 18.954 9.411  -2.685 -1.070 -0.912 C1N  55V 3  
55V C1M  C1M  C 0 1 Y N N -30.519 18.867 9.240  -1.648 -0.186 -1.167 C1M  55V 4  
55V C1Q  C1Q  C 0 1 Y N N -32.545 18.196 10.409 -3.666 -0.738 0.015  C1Q  55V 5  
55V O1V  O1V  O 0 1 N N N -33.926 18.234 10.577 -4.688 -1.601 0.265  O1V  55V 6  
55V C1W  C1W  C 0 1 N N N -34.458 19.342 11.334 -4.489 -2.559 1.306  C1W  55V 7  
55V C1R  C1R  C 0 1 Y N N -31.776 17.359 11.222 -3.600 0.477  0.686  C1R  55V 8  
55V O1T  O1T  O 0 1 N N N -32.396 16.620 12.186 -4.558 0.806  1.594  O1T  55V 9  
55V C1U  C1U  C 0 1 N N N -31.575 15.602 12.783 -4.427 2.071  2.246  C1U  55V 10 
55V C1S  C1S  C 0 1 Y N N -30.389 17.289 11.041 -2.557 1.353  0.429  C1S  55V 11 
55V C1L  C1L  C 0 1 Y N N -29.751 18.034 10.051 -1.586 1.022  -0.497 C1L  55V 12 
55V C1J  C1J  C 0 1 N N N -28.216 17.942 9.874  -0.457 1.980  -0.778 C1J  55V 13 
55V C1K  C1K  C 0 1 N N N -27.847 17.797 8.384  -0.480 2.376  -2.256 C1K  55V 14 
55V C1X  C1X  C 0 1 N N N -27.582 19.188 10.482 -0.622 3.230  0.088  C1X  55V 15 
55V C1I  C1I  C 0 1 N N N -27.643 16.710 10.454 0.826  1.331  -0.463 C1I  55V 16 
55V C1H  C1H  C 0 1 N N N -27.221 15.626 10.868 1.850  0.814  -0.213 C1H  55V 17 
55V C5   C5   C 0 1 Y N N -26.829 14.299 11.260 3.099  0.183  0.093  C5   55V 18 
55V C4   C4   C 0 1 Y N N -27.473 13.212 10.660 3.142  -1.128 0.568  C4   55V 19 
55V C1Y  C1Y  C 0 1 N N N -28.576 13.404 9.608  1.869  -1.910 0.768  C1Y  55V 20 
55V N3   N3   N 0 1 Y N N -27.118 11.964 11.000 4.315  -1.676 0.839  N3   55V 21 
55V C2   C2   C 0 1 Y N N -26.170 11.744 11.911 5.442  -1.000 0.668  C2   55V 22 
55V N1Z  N1Z  N 0 1 N N N -25.840 10.501 12.231 6.645  -1.615 0.965  N1Z  55V 23 
55V N1   N1   N 0 1 Y N N -25.541 12.772 12.494 5.451  0.246  0.219  N1   55V 24 
55V C6   C6   C 0 1 Y N N -25.832 14.041 12.200 4.318  0.868  -0.082 C6   55V 25 
55V N1G  N1G  N 0 1 N N N -25.151 14.993 12.829 4.333  2.168  -0.556 N1G  55V 26 
55V H1P  H1P  H 0 1 N N N -31.718 21.577 8.060  -1.701 -1.767 -3.285 H1P  55V 27 
55V H1PA H1PA H 0 0 N N N -30.948 20.083 7.426  -0.741 -2.531 -1.995 H1PA 55V 28 
55V H1PB H1PB H 0 0 N N N -32.488 20.672 6.713  -1.870 -3.509 -2.963 H1PB 55V 29 
55V H1M  H1M  H 0 1 N N N -30.039 19.453 8.470  -0.887 -0.441 -1.890 H1M  55V 30 
55V H1W  H1W  H 0 1 N N N -34.593 19.039 12.383 -5.378 -3.183 1.401  H1W  55V 31 
55V H1WA H1WA H 0 0 N N N -33.758 20.189 11.285 -3.630 -3.185 1.065  H1WA 55V 32 
55V H1WB H1WB H 0 0 N N N -35.428 19.642 10.911 -4.308 -2.040 2.247  H1WB 55V 33 
55V H1U  H1U  H 0 1 N N N -31.365 14.817 12.041 -5.253 2.208  2.943  H1U  55V 34 
55V H1UA H1UA H 0 0 N N N -30.628 16.047 13.123 -3.483 2.102  2.791  H1UA 55V 35 
55V H1UB H1UB H 0 0 N N N -32.103 15.162 13.642 -4.443 2.866  1.501  H1UB 55V 36 
55V H1S  H1S  H 0 1 N N N -29.803 16.646 11.681 -2.505 2.297  0.950  H1S  55V 37 
55V H1K  H1K  H 0 1 N N N -28.766 17.762 7.780  -1.430 2.856  -2.489 H1K  55V 38 
55V H1KA H1KA H 0 0 N N N -27.236 18.657 8.072  0.337  3.069  -2.459 H1KA 55V 39 
55V H1KB H1KB H 0 0 N N N -27.276 16.868 8.237  -0.362 1.485  -2.872 H1KB 55V 40 
55V H1X  H1X  H 0 1 N N N -27.429 19.033 11.560 -0.606 2.948  1.141  H1X  55V 41 
55V H1XA H1XA H 0 0 N N N -26.613 19.379 9.998  0.194  3.923  -0.115 H1XA 55V 42 
55V H1XB H1XB H 0 0 N N N -28.247 20.051 10.326 -1.573 3.711  -0.145 H1XB 55V 43 
55V H1Y  H1Y  H 0 1 N N N -29.555 13.450 10.107 1.623  -2.445 -0.149 H1Y  55V 44 
55V H1YA H1YA H 0 0 N N N -28.400 14.341 9.059  2.005  -2.623 1.581  H1YA 55V 45 
55V H1YB H1YB H 0 0 N N N -28.562 12.558 8.904  1.058  -1.225 1.017  H1YB 55V 46 
55V HN1Z HN1Z H 0 0 N N N -25.757 9.953  11.399 6.654  -2.528 1.294  HN1Z 55V 47 
55V HN1A HN1A H 0 0 N N N -24.966 10.503 12.717 7.478  -1.134 0.845  HN1A 55V 48 
55V HN1G HN1G H 0 0 N N N -24.980 14.713 13.773 3.500  2.615  -0.770 HN1G 55V 49 
55V HN1B HN1B H 0 0 N N N -24.279 15.142 12.363 5.177  2.631  -0.673 HN1B 55V 50 
# 
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 
55V C1P O1O  SING N N 1  
55V C1P H1P  SING N N 2  
55V C1P H1PA SING N N 3  
55V C1P H1PB SING N N 4  
55V O1O C1N  SING N N 5  
55V C1M C1N  DOUB Y N 6  
55V C1N C1Q  SING Y N 7  
55V C1M C1L  SING Y N 8  
55V C1M H1M  SING N N 9  
55V C1Q O1V  SING N N 10 
55V C1Q C1R  DOUB Y N 11 
55V O1V C1W  SING N N 12 
55V C1W H1W  SING N N 13 
55V C1W H1WA SING N N 14 
55V C1W H1WB SING N N 15 
55V C1S C1R  SING N N 16 
55V C1R O1T  SING N N 17 
55V O1T C1U  SING N N 18 
55V C1U H1U  SING N N 19 
55V C1U H1UA SING N N 20 
55V C1U H1UB SING Y N 21 
55V C1L C1S  DOUB N N 22 
55V C1S H1S  SING Y N 23 
55V C1J C1L  SING N N 24 
55V C1K C1J  SING N N 25 
55V C1J C1I  SING N N 26 
55V C1J C1X  SING N N 27 
55V C1K H1K  SING N N 28 
55V C1K H1KA SING N N 29 
55V C1K H1KB SING N N 30 
55V C1X H1X  SING N N 31 
55V C1X H1XA SING N N 32 
55V C1X H1XB SING N N 33 
55V C1I C1H  TRIP N N 34 
55V C1H C5   SING N N 35 
55V C4  C5   DOUB Y N 36 
55V C5  C6   SING Y N 37 
55V C1Y C4   SING Y N 38 
55V C4  N3   SING N N 39 
55V C1Y H1Y  SING N N 40 
55V C1Y H1YA SING N N 41 
55V C1Y H1YB SING N N 42 
55V N3  C2   DOUB Y N 43 
55V C2  N1Z  SING N N 44 
55V C2  N1   SING Y N 45 
55V N1Z HN1Z SING N N 46 
55V N1Z HN1A SING N N 47 
55V C6  N1   DOUB Y N 48 
55V C6  N1G  SING N N 49 
55V N1G HN1G SING N N 50 
55V N1G HN1B SING N N 51 
# 
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 
55V SMILES           ACDLabs              10.04 C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N                                                                                         
55V InChI            InChI                1.02b InChI=1/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)/f/h20-21H2 
55V InChIKey         InChI                1.02b FJNFXXGWYVMQNA-WAVZXACUCW                                                                                                               
55V SMILES_CANONICAL CACTVS               3.341 COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N                                                                                             
55V SMILES           CACTVS               3.341 COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N                                                                                             
55V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC                                                                                         
55V SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC                                                                                         
# 
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 
55V "SYSTEMATIC NAME" ACDLabs              10.04 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine 
55V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine    
# 
