data_34B
# 
_chem_comp.id                                    34B 
_chem_comp.name                                  2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H20 B10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        280.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34B 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  EBI 
# 
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 
34B N1     N1     N 0 1 Y N N 2.662  28.939 -6.178 2.662  28.939 -6.178 N1     34B 1  
34B C2     C2     C 0 1 Y N N 2.250  27.702 -5.993 2.250  27.702 -5.993 C2     34B 2  
34B N3     N3     N 0 1 Y N N 2.132  27.019 -4.854 2.132  27.019 -4.854 N3     34B 3  
34B C4     C4     C 0 1 Y N N 2.433  27.718 -3.765 2.433  27.718 -3.765 C4     34B 4  
34B C5     C5     C 0 1 Y N N 2.914  29.049 -3.793 2.914  29.049 -3.793 C5     34B 5  
34B C6     C6     C 0 1 Y N N 3.020  29.617 -5.061 3.020  29.617 -5.061 C6     34B 6  
34B B4     B4     B 0 1 N N N 1.268  31.676 -2.581 1.268  31.676 -2.581 B4     34B 7  
34B B9     B9     B 0 1 N N N 1.097  33.132 -1.594 1.097  33.132 -1.594 B9     34B 8  
34B B6     B6     B 0 1 N N N 1.796  30.104 -0.268 1.796  30.104 -0.268 B6     34B 9  
34B B10    B10    B 0 1 N N N -0.112 31.844 -1.489 -0.112 31.844 -1.489 B10    34B 10 
34B B8     B8     B 0 1 N N N 2.194  32.958 -0.214 2.194  32.958 -0.214 B8     34B 11 
34B B7     B7     B 0 1 N N N 1.662  31.558 0.732  1.662  31.558 0.732  B7     34B 12 
34B B3     B3     B 0 1 N N N 2.674  32.375 -1.810 2.674  32.375 -1.810 B3     34B 13 
34B B5     B5     B 0 1 N N N 0.730  30.298 -1.642 0.730  30.298 -1.642 B5     34B 14 
34B "N2'"  "N2'"  N 0 1 N N N 1.897  27.003 -7.158 1.897  27.003 -7.158 "N2'"  34B 15 
34B "N4'"  "N4'"  N 0 1 N N N 2.283  27.002 -2.576 2.283  27.002 -2.576 "N4'"  34B 16 
34B "H2'1" "H2'1" H 0 0 N N N 1.813  27.645 -7.920 1.813  27.645 -7.920 "H2'1" 34B 17 
34B "H2'2" "H2'2" H 0 0 N N N 2.604  26.327 -7.368 2.603  26.327 -7.368 "H2'2" 34B 18 
34B "H4'1" "H4'1" H 0 0 N N N 2.247  26.023 -2.778 2.247  26.023 -2.778 "H4'1" 34B 19 
34B "H4'2" "H4'2" H 0 0 N N N 3.059  27.190 -1.974 3.059  27.190 -1.974 "H4'2" 34B 20 
34B HB3    HB3    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB3    34B 21 
34B HB4    HB4    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB4    34B 22 
34B HB5    HB5    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB5    34B 23 
34B HB6    HB6    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB6    34B 24 
34B HB7    HB7    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB7    34B 25 
34B HB8    HB8    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB8    34B 26 
34B HB9    HB9    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  HB9    34B 27 
34B HB10   HB10   H 0 0 N N N ?      ?      ?      0.000  0.000  0.000  HB10   34B 28 
34B H2C    H2C    H 0 1 N N N ?      ?      ?      0.000  0.000  0.000  H2C    34B 29 
34B "C6'"  "C6'"  C 0 1 N N N 3.509  31.062 -5.300 3.509  31.062 -5.300 "C6'"  34B 30 
34B "C5'"  "C5'"  C 0 1 N N N 3.346  29.824 -2.578 3.346  29.824 -2.578 "C5'"  34B 31 
34B C1C    C1C    C 0 1 N N N 2.373  30.685 -1.775 2.373  30.685 -1.775 C1C    34B 32 
34B C2C    C2C    C 0 1 N N N 2.904  31.414 -0.405 2.904  31.414 -0.405 C2C    34B 33 
34B B11    B11    B 0 1 N N N 0.230  30.859 -0.061 0.230  30.859 -0.061 B11    34B 34 
34B B12    B12    B 0 1 N N N 0.457  32.611 -0.025 0.457  32.611 -0.025 B12    34B 35 
34B "H5'1" "H5'1" H 0 0 N N N 3.725  29.072 -1.870 3.725  29.072 -1.870 "H5'1" 34B 36 
34B "H5'2" "H5'2" H 0 0 N N N 4.030  30.573 -3.004 4.030  30.573 -3.004 "H5'2" 34B 37 
34B "H6'1" "H6'1" H 0 0 N N N 3.625  31.575 -4.334 3.625  31.575 -4.334 "H6'1" 34B 38 
34B "H6'2" "H6'2" H 0 0 N N N 4.477  31.040 -5.822 4.477  31.040 -5.822 "H6'2" 34B 39 
34B "H6'3" "H6'3" H 0 0 N N N 2.773  31.601 -5.915 2.773  31.601 -5.915 "H6'3" 34B 40 
34B HB11   HB11   H 0 0 N N N ?      ?      ?      0.000  0.000  0.000  HB11   34B 41 
34B HB12   HB12   H 0 0 N N N ?      ?      ?      0.000  0.000  0.000  HB12   34B 42 
# 
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 
34B N1    C2     SING Y N 1  
34B C2    N3     DOUB Y N 2  
34B N3    C4     SING Y N 3  
34B C4    C5     DOUB N N 4  
34B N1    C6     DOUB Y N 5  
34B C5    C6     SING Y N 6  
34B C1C   B4     SING N N 7  
34B B4    B9     SING Y N 8  
34B B11   B6     SING N N 9  
34B C1C   B6     SING N N 10 
34B C2C   B6     SING N N 11 
34B B4    B10    SING N N 12 
34B B11   B10    SING N N 13 
34B B9    B10    SING N N 14 
34B B9    B8     SING N N 15 
34B C2C   B8     SING N N 16 
34B B6    B7     SING N N 17 
34B B11   B7     SING N N 18 
34B C2C   B7     SING N N 19 
34B B8    B7     SING N N 20 
34B B12   B7     SING N N 21 
34B C2C   B3     SING N N 22 
34B B4    B3     SING N N 23 
34B B9    B3     SING N N 24 
34B C1C   B3     SING N N 25 
34B B8    B3     SING N N 26 
34B B4    B5     SING N N 27 
34B B11   B5     SING N N 28 
34B C1C   B5     SING N N 29 
34B B6    B5     SING N N 30 
34B B10   B5     SING N N 31 
34B C2    "N2'"  SING N N 32 
34B C4    "N4'"  SING N N 33 
34B "N2'" "H2'1" SING N N 34 
34B "N2'" "H2'2" SING N N 35 
34B "N4'" "H4'1" SING N N 36 
34B "N4'" "H4'2" SING N N 37 
34B B3    HB3    SING N N 38 
34B B4    HB4    SING N N 39 
34B B5    HB5    SING N N 40 
34B B6    HB6    SING N N 41 
34B B7    HB7    SING N N 42 
34B B8    HB8    SING N N 43 
34B B9    HB9    SING N N 44 
34B B10   HB10   SING N N 45 
34B C2C   H2C    SING N N 46 
34B B11   HB11   SING N N 47 
34B B12   HB12   SING N N 48 
34B C6    "C6'"  SING N N 49 
34B C5    "C5'"  SING N N 50 
34B "C5'" C1C    SING N N 51 
34B C1C   C2C    SING N N 52 
34B B11   B12    SING N N 53 
34B B9    B12    SING N N 54 
34B B10   B12    SING N N 55 
34B B8    B12    SING N N 56 
34B "C5'" "H5'1" SING N N 57 
34B "C5'" "H5'2" SING N N 58 
34B "C6'" "H6'1" SING N N 59 
34B "C6'" "H6'2" SING N N 60 
34B "C6'" "H6'3" SING N N 61 
# 
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 
34B SMILES           ACDLabs              10.04 n1c(c(c(nc1N)N)CC%17%18%19%20B7%169B26%14B345B2%15%12B3%13%10B4%118B567C89%20B%10%11%19B%12%13%18B%14%15%16%17)C                                                            
34B InChI            InChI                1.02b InChI=1/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)/f/h19-20H2 
34B InChIKey         InChI                1.02b KWXMVDFGVQUJHY-AWIDAIFACS                                                                                                                                                   
34B SMILES_CANONICAL CACTVS               3.341 Cc1nc(N)nc(N)c1C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%10%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[BH]58%15%17                           
34B SMILES           CACTVS               3.341 Cc1nc(N)nc(N)c1C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%10%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[BH]58%15%17                           
34B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612Cc1c(nc(nc1N)N)C                                                                     
34B SMILES           "OpenEye OEToolkits" 1.5.0 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[BH]4%105C7612Cc1c(nc(nc1N)N)C                                                                     
# 
