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 2023-09-23 _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 2.027 27.594 -7.954 1.813 27.645 -7.920 "H2'1" 34B 17 34B "H2'2" "H2'2" H 0 0 N N N 2.475 26.192 -7.248 2.603 26.327 -7.368 "H2'2" 34B 18 34B "H4'1" "H4'1" H 0 0 N N N 1.969 26.075 -2.782 2.247 26.023 -2.778 "H4'1" 34B 19 34B "H4'2" "H4'2" H 0 0 N N N 3.162 26.958 -2.100 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 3.757 29.086 -1.873 3.725 29.072 -1.870 "H5'1" 34B 36 34B "H5'2" "H5'2" H 0 0 N N N 4.148 30.498 -2.913 4.030 30.573 -3.004 "H5'2" 34B 37 34B "H6'1" "H6'1" H 0 0 N N N 3.477 31.287 -6.376 3.625 31.575 -4.334 "H6'1" 34B 38 34B "H6'2" "H6'2" H 0 0 N N N 2.857 31.764 -4.759 4.477 31.040 -5.822 "H6'2" 34B 39 34B "H6'3" "H6'3" H 0 0 N N N 4.542 31.165 -4.935 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 Y 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 N 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 1.06 "InChI=1S/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)" 34B InChIKey InChI 1.06 KWXMVDFGVQUJHY-UHFFFAOYSA-N 34B SMILES_CANONICAL CACTVS 3.385 "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 3.385 "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" 2.0.7 "[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" 2.0.7 "[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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 34B "Create component" 2005-09-29 EBI 34B "Modify descriptor" 2023-09-23 RCSB #