data_DXR # _chem_comp.id DXR _chem_comp.name "3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Br N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-30 _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 360.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXR _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 3MA6 _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 DXR N1 N1 N 0 1 Y N N -8.603 -17.752 -17.011 4.133 0.212 -0.833 N1 DXR 1 DXR C2 C2 C 0 1 Y N N -8.570 -17.287 -18.259 4.477 1.464 -1.039 C2 DXR 2 DXR N3 N3 N 0 1 Y N N -9.684 -17.146 -18.982 3.762 2.483 -0.595 N3 DXR 3 DXR C4 C4 C 0 1 Y N N -10.885 -17.484 -18.464 2.642 2.289 0.093 C4 DXR 4 DXR C5 C5 C 0 1 Y N N -10.946 -17.981 -17.163 2.229 0.965 0.341 C5 DXR 5 DXR C6 C6 C 0 1 Y N N -9.777 -18.104 -16.438 3.026 -0.086 -0.154 C6 DXR 6 DXR NAG NAG N 0 1 N N N -11.993 -17.303 -19.167 1.901 3.359 0.554 NAG DXR 7 DXR CAH CAH C 0 1 Y N N -11.949 -18.447 -16.327 1.135 0.375 1.010 CAH DXR 8 DXR NAI NAI N 0 1 Y N N -11.361 -18.759 -15.171 1.253 -0.919 0.931 NAI DXR 9 DXR NAJ NAJ N 0 1 Y N N -10.127 -18.660 -15.271 2.413 -1.245 0.218 NAJ DXR 10 DXR CAK CAK C 0 1 N N N -9.188 -18.812 -14.096 2.886 -2.599 -0.080 CAK DXR 11 DXR CAL CAL C 0 1 N N N -8.928 -17.394 -13.572 4.274 -2.801 0.532 CAL DXR 12 DXR CAM CAM C 0 1 N N N -7.854 -19.443 -14.502 1.914 -3.621 0.513 CAM DXR 13 DXR CAN CAN C 0 1 N N N -9.855 -19.640 -12.989 2.965 -2.791 -1.596 CAN DXR 14 DXR CAO CAO C 0 1 N N N -13.459 -18.463 -16.598 0.020 1.118 1.699 CAO DXR 15 DXR CAP CAP C 0 1 Y N N -13.914 -19.644 -17.474 -1.152 1.249 0.760 CAP DXR 16 DXR CAQ CAQ C 0 1 Y N N -15.208 -20.137 -17.290 -2.129 0.272 0.734 CAQ DXR 17 DXR CAR CAR C 0 1 Y N N -15.673 -21.195 -18.074 -3.205 0.392 -0.128 CAR DXR 18 DXR CAS CAS C 0 1 Y N N -14.858 -21.752 -19.069 -3.301 1.490 -0.963 CAS DXR 19 DXR CAT CAT C 0 1 Y N N -13.562 -21.259 -19.258 -2.323 2.467 -0.937 CAT DXR 20 DXR CAU CAU C 0 1 Y N N -13.095 -20.201 -18.469 -1.252 2.349 -0.072 CAU DXR 21 DXR BRAV BRAV BR 0 0 N N N -17.421 -21.856 -17.775 -4.542 -0.944 -0.164 BRAV DXR 22 DXR H2 H2 H 0 1 N N N -7.620 -17.018 -18.696 5.381 1.669 -1.593 H2 DXR 23 DXR HNAG HNAG H 0 0 N N N -11.763 -16.908 -20.057 2.236 4.263 0.447 HNAG DXR 24 DXR HNAA HNAA H 0 0 N N N -12.450 -18.182 -19.301 1.045 3.207 0.985 HNAA DXR 25 DXR HAL HAL H 0 1 N N N -8.246 -17.440 -12.710 4.218 -2.665 1.612 HAL DXR 26 DXR HALA HALA H 0 0 N N N -8.472 -16.787 -14.368 4.626 -3.808 0.311 HALA DXR 27 DXR HALB HALB H 0 0 N N N -9.880 -16.937 -13.262 4.967 -2.073 0.109 HALB DXR 28 DXR HAM HAM H 0 1 N N N -7.206 -19.533 -13.618 0.926 -3.478 0.077 HAM DXR 29 DXR HAMA HAMA H 0 0 N N N -8.035 -20.441 -14.927 2.266 -4.629 0.292 HAMA DXR 30 DXR HAMB HAMB H 0 0 N N N -7.362 -18.808 -15.254 1.858 -3.485 1.593 HAMB DXR 31 DXR HAN HAN H 0 1 N N N -9.163 -19.744 -12.140 3.658 -2.063 -2.019 HAN DXR 32 DXR HANA HANA H 0 0 N N N -10.772 -19.133 -12.654 3.317 -3.798 -1.817 HANA DXR 33 DXR HANB HANB H 0 0 N N N -10.108 -20.637 -13.379 1.976 -2.647 -2.032 HANB DXR 34 DXR HAO HAO H 0 1 N N N -13.980 -18.533 -15.632 -0.288 0.568 2.589 HAO DXR 35 DXR HAOA HAOA H 0 0 N N N -13.724 -17.530 -17.117 0.367 2.110 1.987 HAOA DXR 36 DXR HAQ HAQ H 0 1 N N N -15.850 -19.699 -16.540 -2.053 -0.586 1.386 HAQ DXR 37 DXR HAS HAS H 0 1 N N N -15.228 -22.557 -19.686 -4.141 1.585 -1.637 HAS DXR 38 DXR HAT HAT H 0 1 N N N -12.923 -21.694 -20.012 -2.399 3.324 -1.589 HAT DXR 39 DXR HAU HAU H 0 1 N N N -12.100 -19.811 -18.626 -0.488 3.112 -0.051 HAU DXR 40 # 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 DXR C2 N1 DOUB Y N 1 DXR N1 C6 SING Y N 2 DXR N3 C2 SING Y N 3 DXR C2 H2 SING N N 4 DXR N3 C4 DOUB Y N 5 DXR NAG C4 SING N N 6 DXR C4 C5 SING Y N 7 DXR C5 C6 DOUB Y N 8 DXR C5 CAH SING Y N 9 DXR C6 NAJ SING Y N 10 DXR NAG HNAG SING N N 11 DXR NAG HNAA SING N N 12 DXR CAO CAH SING N N 13 DXR CAH NAI DOUB Y N 14 DXR NAJ NAI SING Y N 15 DXR NAJ CAK SING N N 16 DXR CAM CAK SING N N 17 DXR CAK CAL SING N N 18 DXR CAK CAN SING N N 19 DXR CAL HAL SING N N 20 DXR CAL HALA SING N N 21 DXR CAL HALB SING N N 22 DXR CAM HAM SING N N 23 DXR CAM HAMA SING N N 24 DXR CAM HAMB SING N N 25 DXR CAN HAN SING N N 26 DXR CAN HANA SING N N 27 DXR CAN HANB SING N N 28 DXR CAP CAO SING N N 29 DXR CAO HAO SING N N 30 DXR CAO HAOA SING N N 31 DXR CAU CAP DOUB Y N 32 DXR CAP CAQ SING Y N 33 DXR CAR CAQ DOUB Y N 34 DXR CAQ HAQ SING N N 35 DXR CAS CAR SING Y N 36 DXR CAR BRAV SING N N 37 DXR CAT CAS DOUB Y N 38 DXR CAS HAS SING N N 39 DXR CAT CAU SING Y N 40 DXR CAT HAT SING N N 41 DXR CAU HAU SING N N 42 # 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 DXR SMILES ACDLabs 12.01 "Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C" DXR SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13" DXR SMILES CACTVS 3.370 "CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13" DXR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N" DXR SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N" DXR InChI InChI 1.03 "InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)" DXR InChIKey InChI 1.03 FTICVONBLRGQJW-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 DXR "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" DXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXR "Create component" 2010-03-30 RCSB DXR "Modify aromatic_flag" 2011-06-04 RCSB DXR "Modify descriptor" 2011-06-04 RCSB #