data_B61 # _chem_comp.id B61 _chem_comp.name "2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-23 _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 251.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B61 _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 3H2M _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 B61 O2 O2 O 0 1 N N N -64.616 57.765 138.437 0.588 -2.646 -0.089 O2 B61 1 B61 C1 C1 C 0 1 N N N -64.792 58.957 138.113 1.259 -1.628 -0.054 C1 B61 2 B61 C4 C4 C 0 1 N N N -64.075 59.508 136.937 0.646 -0.359 -0.062 C4 B61 3 B61 C7 C7 C 0 1 N N N -64.291 60.924 136.604 1.465 0.779 -0.026 C7 B61 4 B61 N6 N6 N 0 1 N N N -65.132 61.631 137.406 2.788 0.646 0.024 N6 B61 5 B61 C5 C5 C 0 1 N N N -65.774 61.080 138.487 3.349 -0.547 0.035 C5 B61 6 B61 N8 N8 N 0 1 N N N -66.575 61.827 139.266 4.713 -0.641 0.087 N8 B61 7 B61 N3 N3 N 0 1 N N N -65.619 59.780 138.800 2.608 -1.688 0.000 N3 B61 8 B61 N9 N9 N 0 1 N N N -63.257 58.766 136.172 -0.710 -0.222 -0.095 N9 B61 9 B61 C10 C10 C 0 1 N N N -62.603 59.243 135.076 -1.267 0.902 -0.390 C10 B61 10 B61 C17 C17 C 0 1 N N N -61.730 58.133 134.487 -2.770 1.001 -0.398 C17 B61 11 B61 C23 C23 C 0 1 N N N -61.675 57.803 132.996 -3.370 -0.306 0.123 C23 B61 12 B61 O24 O24 O 0 1 N N N -63.069 57.577 132.532 -2.956 -1.387 -0.715 O24 B61 13 B61 C25 C25 C 0 1 N N N -61.000 59.039 132.338 -2.886 -0.555 1.553 C25 B61 14 B61 C26 C26 C 0 1 N N N -60.826 56.505 132.749 -4.897 -0.207 0.111 C26 B61 15 B61 C11 C11 C 0 1 N N N -62.697 60.712 134.600 -0.445 2.120 -0.727 C11 B61 16 B61 N12 N12 N 0 1 N N N -63.627 61.474 135.482 0.859 2.021 -0.053 N12 B61 17 B61 C13 C13 C 0 1 N N N -63.913 62.877 135.256 1.488 3.190 0.566 C13 B61 18 B61 HN8 HN8 H 0 1 N N N -66.603 62.768 138.927 5.254 0.163 0.116 HN8 B61 19 B61 HN8A HN8A H 0 0 N N N -67.071 61.491 140.067 5.140 -1.513 0.095 HN8A B61 20 B61 H17 H17 H 0 1 N N N -60.699 58.408 134.756 -3.083 1.825 0.243 H17 B61 21 B61 H17A H17A H 0 0 N N N -62.208 57.231 134.898 -3.117 1.180 -1.416 H17A B61 22 B61 HO24 HO24 H 0 0 N N N -63.649 57.529 133.283 -3.300 -2.249 -0.444 HO24 B61 23 B61 H25 H25 H 0 1 N N N -60.841 59.818 133.098 -3.202 0.269 2.192 H25 B61 24 B61 H25A H25A H 0 0 N N N -60.032 58.742 131.908 -3.314 -1.487 1.924 H25A B61 25 B61 H25B H25B H 0 0 N N N -61.650 59.431 131.542 -1.798 -0.626 1.561 H25B B61 26 B61 H26 H26 H 0 1 N N N -60.628 56.395 131.673 -5.247 -0.114 -0.917 H26 B61 27 B61 H26A H26A H 0 0 N N N -59.872 56.582 133.292 -5.323 -1.105 0.559 H26A B61 28 B61 H26B H26B H 0 0 N N N -61.384 55.628 133.110 -5.209 0.667 0.682 H26B B61 29 B61 H11 H11 H 0 1 N N N -61.699 61.172 134.640 -0.295 2.172 -1.806 H11 B61 30 B61 H13 H13 H 0 1 N N N -63.985 63.397 136.222 1.170 3.267 1.606 H13 B61 31 B61 H13A H13A H 0 0 N N N -63.105 63.324 134.659 2.572 3.084 0.525 H13A B61 32 B61 H13B H13B H 0 0 N N N -64.866 62.974 134.715 1.191 4.090 0.028 H13B B61 33 B61 H16 H16 H 0 1 N N N -66.135 59.407 139.571 3.051 -2.551 0.010 H16 B61 34 B61 H171 H171 H 0 0 N N N -63.077 60.734 133.568 -0.965 3.016 -0.387 H171 B61 35 # 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 B61 C1 O2 DOUB N N 1 B61 C1 N3 SING N N 2 B61 C4 C1 SING N N 3 B61 C7 C4 DOUB N N 4 B61 C7 N6 SING N N 5 B61 N6 C5 DOUB N N 6 B61 C5 N3 SING N N 7 B61 C5 N8 SING N N 8 B61 N8 HN8 SING N N 9 B61 N8 HN8A SING N N 10 B61 N9 C4 SING N N 11 B61 C10 N9 DOUB N N 12 B61 C17 C10 SING N N 13 B61 C17 H17 SING N N 14 B61 C17 H17A SING N N 15 B61 C23 C17 SING N N 16 B61 O24 C23 SING N N 17 B61 O24 HO24 SING N N 18 B61 C25 C23 SING N N 19 B61 C25 H25 SING N N 20 B61 C25 H25A SING N N 21 B61 C25 H25B SING N N 22 B61 C26 C23 SING N N 23 B61 C26 H26 SING N N 24 B61 C26 H26A SING N N 25 B61 C26 H26B SING N N 26 B61 C11 C10 SING N N 27 B61 C11 N12 SING N N 28 B61 C11 H11 SING N N 29 B61 N12 C7 SING N N 30 B61 C13 N12 SING N N 31 B61 C13 H13 SING N N 32 B61 C13 H13A SING N N 33 B61 C13 H13B SING N N 34 B61 N3 H16 SING N N 35 B61 C11 H171 SING N N 36 # 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 B61 SMILES ACDLabs 10.04 "O=C1NC(=NC=2N(CC(=NC1=2)CC(O)(C)C)C)N" B61 SMILES_CANONICAL CACTVS 3.341 "CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O" B61 SMILES CACTVS 3.341 "CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O" B61 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O" B61 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O" B61 InChI InChI 1.03 "InChI=1S/C11H17N5O2/c1-11(2,18)4-6-5-16(3)8-7(13-6)9(17)15-10(12)14-8/h18H,4-5H2,1-3H3,(H3,12,14,15,17)" B61 InChIKey InChI 1.03 WRSJTVSFGTWZBM-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 B61 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one" B61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-(2-hydroxy-2-methyl-propyl)-8-methyl-3,7-dihydropteridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B61 "Create component" 2009-04-23 RCSB B61 "Modify descriptor" 2011-06-04 RCSB #