data_51P
# 
_chem_comp.id                                    51P 
_chem_comp.name                                  "5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-23 
_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                        296.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51P 
_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        3GYF 
_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 
51P "C'1"  "C'1"  C 0 1 Y N N 3.551  -3.317 3.336  -2.271 0.350  0.643  "C'1"  51P 1  
51P "C'2"  "C'2"  C 0 1 Y N N 4.914  -3.025 3.415  -3.157 -0.167 -0.314 "C'2"  51P 2  
51P "C'3"  "C'3"  C 0 1 Y N N 5.856  -3.980 3.056  -3.765 -1.391 -0.096 "C'3"  51P 3  
51P "C'4"  "C'4"  C 0 1 Y N N 5.411  -5.217 2.606  -3.499 -2.101 1.061  "C'4"  51P 4  
51P "C'5"  "C'5"  C 0 1 Y N N 4.053  -5.516 2.538  -2.625 -1.596 2.008  "C'5"  51P 5  
51P "C'6"  "C'6"  C 0 1 Y N N 3.116  -4.569 2.896  -2.006 -0.380 1.804  "C'6"  51P 6  
51P "N1'"  "N1'"  N 0 1 Y N N 1.671  -4.298 9.427  3.401  -1.495 -0.382 "N1'"  51P 7  
51P C10    C10    C 0 1 N N N 2.024  -1.410 2.574  -2.420 2.924  0.528  C10    51P 8  
51P C11    C11    C 0 1 N N N 2.648  -2.319 3.692  -1.619 1.652  0.421  C11    51P 9  
51P C13    C13    C 0 1 N N N 6.807  -1.560 3.665  -4.330 -0.057 -2.378 C13    51P 10 
51P O13    O13    O 0 1 N N N 5.288  -1.782 3.879  -3.418 0.532  -1.449 O13    51P 11 
51P "C2'"  "C2'"  C 0 1 Y N N 0.546  -3.800 9.846  4.410  -0.660 -0.194 "C2'"  51P 12 
51P "N2'"  "N2'"  N 0 1 N N N 0.105  -4.216 11.003 5.702  -1.153 -0.252 "N2'"  51P 13 
51P "N3'"  "N3'"  N 0 1 Y N N -0.108 -2.880 9.062  4.230  0.632  0.047  "N3'"  51P 14 
51P "C4'"  "C4'"  C 0 1 Y N N 0.326  -2.462 7.866  3.006  1.149  0.111  "C4'"  51P 15 
51P "N4'"  "N4'"  N 0 1 N N N -0.456 -1.534 7.236  2.819  2.497  0.362  "N4'"  51P 16 
51P "C5'"  "C5'"  C 0 1 Y N N 1.524  -3.017 7.394  1.912  0.298  -0.082 "C5'"  51P 17 
51P "C6'"  "C6'"  C 0 1 Y N N 2.347  -2.941 6.259  0.448  0.461  -0.093 "C6'"  51P 18 
51P "C7'"  "C7'"  C 0 1 Y N N 3.399  -3.759 6.430  -0.058 -0.774 -0.342 "C7'"  51P 19 
51P "C8'"  "C8'"  C 0 1 Y N N 2.166  -3.947 8.247  2.143  -1.063 -0.335 "C8'"  51P 20 
51P "O8'"  "O8'"  O 0 1 Y N N 3.271  -4.411 7.645  0.947  -1.657 -0.482 "O8'"  51P 21 
51P "C9'"  "C9'"  C 0 1 N N N 2.101  -2.030 5.073  -0.309 1.705  0.124  "C9'"  51P 22 
51P "H'3"  "H'3"  H 0 1 N N N 6.912  -3.766 3.125  -4.448 -1.792 -0.830 "H'3"  51P 23 
51P "H'4"  "H'4"  H 0 1 N N N 6.133  -5.961 2.303  -3.976 -3.056 1.226  "H'4"  51P 24 
51P "H'5"  "H'5"  H 0 1 N N N 3.732  -6.492 2.204  -2.424 -2.157 2.908  "H'5"  51P 25 
51P "H'6"  "H'6"  H 0 1 N N N 2.061  -4.793 2.837  -1.325 0.012  2.545  "H'6"  51P 26 
51P H10    H10    H 0 1 N N N 1.338  -0.682 3.033  -2.388 3.288  1.555  H10    51P 27 
51P H10A   H10A   H 0 0 N N N 2.827  -0.875 2.046  -1.997 3.676  -0.138 H10A   51P 28 
51P H10B   H10B   H 0 0 N N N 1.470  -2.036 1.860  -3.453 2.727  0.244  H10B   51P 29 
51P H13    H13    H 0 1 N N N 7.089  -0.565 4.040  -5.297 -0.203 -1.895 H13    51P 30 
51P H13A   H13A   H 0 0 N N N 7.371  -2.331 4.211  -4.450 0.602  -3.238 H13A   51P 31 
51P H13B   H13B   H 0 0 N N N 7.040  -1.627 2.592  -3.941 -1.020 -2.709 H13B   51P 32 
51P "HN2'" "HN2'" H 0 0 N N N 0.746  -4.882 11.385 5.855  -2.095 -0.427 "HN2'" 51P 33 
51P HN2A   HN2A   H 0 0 N N N 0.021  -3.439 11.627 6.455  -0.557 -0.117 HN2A   51P 34 
51P "HN4'" "HN4'" H 0 0 N N N -1.249 -1.323 7.807  3.585  3.076  0.494  "HN4'" 51P 35 
51P HN4A   HN4A   H 0 0 N N N 0.075  -0.701 7.082  1.921  2.862  0.406  HN4A   51P 36 
51P "H7'"  "H7'"  H 0 1 N N N 4.213  -3.887 5.732  -1.109 -1.012 -0.417 "H7'"  51P 37 
51P "H9'"  "H9'"  H 0 1 N N N 1.511  -1.137 5.220  0.188  2.661  0.043  "H9'"  51P 38 
# 
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 
51P "C'6" "C'1"  DOUB Y N 1  
51P "C'1" "C'2"  SING Y N 2  
51P "C'1" C11    SING N N 3  
51P "C'3" "C'2"  DOUB Y N 4  
51P "C'2" O13    SING N N 5  
51P "C'4" "C'3"  SING Y N 6  
51P "C'3" "H'3"  SING N N 7  
51P "C'5" "C'4"  DOUB Y N 8  
51P "C'4" "H'4"  SING N N 9  
51P "C'5" "C'6"  SING Y N 10 
51P "C'5" "H'5"  SING N N 11 
51P "C'6" "H'6"  SING N N 12 
51P "C8'" "N1'"  DOUB Y N 13 
51P "N1'" "C2'"  SING Y N 14 
51P C10   C11    SING N N 15 
51P C10   H10    SING N N 16 
51P C10   H10A   SING N N 17 
51P C10   H10B   SING N Z 18 
51P C11   "C9'"  DOUB N N 19 
51P C13   O13    SING N N 20 
51P C13   H13    SING N N 21 
51P C13   H13A   SING N N 22 
51P C13   H13B   SING N N 23 
51P "N3'" "C2'"  DOUB Y N 24 
51P "C2'" "N2'"  SING N N 25 
51P "N2'" "HN2'" SING N N 26 
51P "N2'" HN2A   SING N N 27 
51P "C4'" "N3'"  SING Y N 28 
51P "N4'" "C4'"  SING N N 29 
51P "C5'" "C4'"  DOUB Y N 30 
51P "N4'" "HN4'" SING N N 31 
51P "N4'" HN4A   SING N N 32 
51P "C6'" "C5'"  SING Y N 33 
51P "C5'" "C8'"  SING Y N 34 
51P "C9'" "C6'"  SING N N 35 
51P "C6'" "C7'"  DOUB Y N 36 
51P "C7'" "O8'"  SING Y N 37 
51P "C7'" "H7'"  SING N N 38 
51P "O8'" "C8'"  SING Y N 39 
51P "C9'" "H9'"  SING N N 40 
# 
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 
51P SMILES           ACDLabs              12.01 "n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C)N"                                                                                     
51P SMILES_CANONICAL CACTVS               3.370 "COc1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23"                                                                                     
51P SMILES           CACTVS               3.370 "COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23"                                                                                       
51P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC"                                                                                    
51P SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC"                                                                                       
51P InChI            InChI                1.03  "InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7-" 
51P InChIKey         InChI                1.03  JXICVPBZQSPDOK-CLFYSBASSA-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 
51P "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" 
51P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(Z)-2-(2-methoxyphenyl)prop-1-enyl]furo[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 
51P "Create component"     2008-05-23 RCSB 
51P "Other modification"   2010-11-17 RCSB 
51P "Modify aromatic_flag" 2011-06-04 RCSB 
51P "Modify descriptor"    2011-06-04 RCSB 
# 
