data_1FB # _chem_comp.id 1FB _chem_comp.name "1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-15 _chem_comp.pdbx_modified_date 2014-01-10 _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 317.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FB _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 4IHP _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 1FB CAA CAA C 0 1 N N N 15.390 14.298 34.938 3.562 2.420 1.178 CAA DRG 1 1FB CAV CAV C 0 1 N N N 15.067 15.547 34.110 2.691 2.266 -0.071 CAV DRG 2 1FB CAB CAB C 0 1 N N N 13.651 15.977 34.418 1.643 3.381 -0.102 CAB DRG 3 1FB CAC CAC C 0 1 N N N 15.170 15.114 32.620 3.569 2.358 -1.320 CAC DRG 4 1FB NAU NAU N 0 1 Y N N 16.045 16.706 34.384 2.019 0.965 -0.040 NAU DRG 5 1FB NAM NAM N 0 1 Y N N 17.244 16.513 34.483 0.634 0.769 -0.040 NAM DRG 6 1FB C4 C4 C 0 1 Y N N 15.779 18.015 34.552 2.645 -0.244 -0.014 C4 DRG 7 1FB N3 N3 N 0 1 Y N N 14.602 18.681 34.555 3.918 -0.638 -0.006 N3 DRG 8 1FB C2 C2 C 0 1 Y N N 14.599 20.049 34.739 4.225 -1.917 0.023 C2 DRG 9 1FB N1 N1 N 0 1 Y N N 15.844 20.700 34.962 3.310 -2.870 0.045 N1 DRG 10 1FB C6 C6 C 0 1 Y N N 16.979 19.990 34.933 2.013 -2.578 0.039 C6 DRG 11 1FB NAD NAD N 0 1 N N N 18.142 20.619 35.128 1.062 -3.579 0.063 NAD DRG 12 1FB C5 C5 C 0 1 Y N N 16.950 18.648 34.742 1.634 -1.225 0.010 C5 DRG 13 1FB CAR CAR C 0 1 Y N N 17.850 17.650 34.711 0.363 -0.509 -0.009 CAR DRG 14 1FB OAN OAN O 0 1 N N N 19.191 17.590 34.783 -0.875 -1.069 0.001 OAN DRG 15 1FB CAQ CAQ C 0 1 Y N N 19.805 17.733 35.984 -1.949 -0.239 0.057 CAQ DRG 16 1FB CAJ CAJ C 0 1 Y N N 21.164 17.445 35.995 -3.231 -0.754 -0.065 CAJ DRG 17 1FB CAO CAO C 0 1 Y N N 21.914 17.612 37.152 -4.323 0.093 -0.007 CAO DRG 18 1FB CL1 CLAE CL 0 0 N N N 23.606 17.253 37.111 -5.929 -0.550 -0.159 CLAE DRG 19 1FB CAG CAG C 0 1 Y N N 21.294 18.057 38.311 -4.137 1.452 0.172 CAG DRG 20 1FB CAF CAF C 0 1 Y N N 19.929 18.329 38.311 -2.859 1.967 0.293 CAF DRG 21 1FB CAH CAH C 0 1 Y N N 19.175 18.170 37.155 -1.766 1.124 0.242 CAH DRG 22 1FB H1 H1 H 0 1 N N N 15.333 14.543 36.009 4.308 1.626 1.200 H1 DRG 23 1FB H2 H2 H 0 1 N N N 14.664 13.505 34.704 4.062 3.389 1.155 H2 DRG 24 1FB H3 H3 H 0 1 N N N 16.405 13.950 34.695 2.936 2.355 2.068 H3 DRG 25 1FB H4 H4 H 0 1 N N N 13.581 16.283 35.472 1.017 3.316 0.788 H4 DRG 26 1FB H5 H5 H 0 1 N N N 13.376 16.824 33.772 2.143 4.349 -0.124 H5 DRG 27 1FB H6 H6 H 0 1 N N N 12.965 15.137 34.234 1.022 3.271 -0.991 H6 DRG 28 1FB H7 H7 H 0 1 N N N 14.471 14.287 32.429 2.949 2.248 -2.209 H7 DRG 29 1FB H8 H8 H 0 1 N N N 14.916 15.966 31.972 4.069 3.326 -1.343 H8 DRG 30 1FB H9 H9 H 0 1 N N N 16.197 14.783 32.405 4.316 1.564 -1.298 H9 DRG 31 1FB H10 H10 H 0 1 N N N 13.676 20.610 34.714 5.267 -2.199 0.028 H10 DRG 32 1FB H11 H11 H 0 1 N N N 17.974 21.594 35.276 1.337 -4.509 0.083 H11 DRG 33 1FB H12 H12 H 0 1 N N N 18.599 20.234 35.930 0.119 -3.352 0.059 H12 DRG 34 1FB H13 H13 H 0 1 N N N 21.642 17.088 35.095 -3.377 -1.815 -0.205 H13 DRG 35 1FB H14 H14 H 0 1 N N N 21.871 18.192 39.214 -4.991 2.112 0.217 H14 DRG 36 1FB H15 H15 H 0 1 N N N 19.451 18.667 39.219 -2.716 3.028 0.432 H15 DRG 37 1FB H16 H16 H 0 1 N N N 18.116 18.381 37.160 -0.769 1.526 0.342 H16 DRG 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 1FB CAC CAV SING N N 1 1FB CAV NAU SING N N 2 1FB CAV CAB SING N N 3 1FB CAV CAA SING N N 4 1FB NAU NAM SING Y N 5 1FB NAU C4 SING Y N 6 1FB NAM CAR DOUB Y N 7 1FB C4 N3 DOUB Y N 8 1FB C4 C5 SING Y N 9 1FB N3 C2 SING Y N 10 1FB CAR C5 SING Y N 11 1FB CAR OAN SING N N 12 1FB C2 N1 DOUB Y N 13 1FB C5 C6 DOUB Y N 14 1FB OAN CAQ SING N N 15 1FB C6 N1 SING Y N 16 1FB C6 NAD SING N N 17 1FB CAQ CAJ DOUB Y N 18 1FB CAQ CAH SING Y N 19 1FB CAJ CAO SING Y N 20 1FB CL1 CAO SING N N 21 1FB CAO CAG DOUB Y N 22 1FB CAH CAF DOUB Y N 23 1FB CAG CAF SING Y N 24 1FB CAA H1 SING N N 25 1FB CAA H2 SING N N 26 1FB CAA H3 SING N N 27 1FB CAB H4 SING N N 28 1FB CAB H5 SING N N 29 1FB CAB H6 SING N N 30 1FB CAC H7 SING N N 31 1FB CAC H8 SING N N 32 1FB CAC H9 SING N N 33 1FB C2 H10 SING N N 34 1FB NAD H11 SING N N 35 1FB NAD H12 SING N N 36 1FB CAJ H13 SING N N 37 1FB CAG H14 SING N N 38 1FB CAF H15 SING N N 39 1FB CAH H16 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 1FB SMILES ACDLabs 12.01 "Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3" 1FB InChI InChI 1.03 "InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)" 1FB InChIKey InChI 1.03 FOCSESRERLFAOP-UHFFFAOYSA-N 1FB SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13" 1FB SMILES CACTVS 3.370 "CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13" 1FB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl" 1FB SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl" # 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 1FB "SYSTEMATIC NAME" ACDLabs 12.01 "1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 1FB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-tert-butyl-3-(3-chloranylphenoxy)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 1FB "Create component" 2013-01-15 RCSB 1FB "Initial release" 2014-01-15 RCSB #