data_B5A # _chem_comp.id B5A _chem_comp.name "1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-22 _chem_comp.pdbx_modified_date 2012-03-09 _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 232.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5A _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 3UPZ _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 B5A CAF CAF C 0 1 N N N 19.420 18.125 61.618 2.388 1.081 0.197 CAF B5A 1 B5A CAD CAD C 0 1 N N N 19.906 18.501 60.219 3.436 1.008 1.309 CAD B5A 2 B5A NAL NAL N 0 1 N N N 18.750 18.896 59.400 4.631 0.312 0.813 NAL B5A 3 B5A CAE CAE C 0 1 N N N 17.854 17.740 59.214 4.317 -1.068 0.422 CAE B5A 4 B5A CAG CAG C 0 1 N N N 17.279 17.316 60.566 3.294 -1.058 -0.716 CAG B5A 5 B5A CAP CAP C 0 1 N N N 18.394 16.982 61.570 2.025 -0.338 -0.251 CAP B5A 6 B5A CAH CAH C 0 1 N N N 17.805 16.785 62.975 1.023 -0.272 -1.405 CAH B5A 7 B5A NAQ NAQ N 0 1 Y N N 16.809 15.700 63.042 -0.234 0.309 -0.926 NAQ B5A 8 B5A NAK NAK N 0 1 Y N N 15.582 15.869 63.058 -0.562 1.670 -0.927 NAK B5A 9 B5A CAC CAC C 0 1 Y N N 14.961 14.684 63.128 -1.756 1.835 -0.433 CAC B5A 10 B5A C5 C5 C 0 1 Y N N 15.903 13.745 63.164 -2.273 0.569 -0.081 C5 B5A 11 B5A C4 C4 C 0 1 Y N N 17.116 14.411 63.110 -1.289 -0.384 -0.410 C4 B5A 12 B5A N3 N3 N 0 1 Y N N 18.266 13.720 63.126 -1.538 -1.672 -0.177 N3 B5A 13 B5A C2 C2 C 0 1 Y N N 18.238 12.395 63.195 -2.684 -2.049 0.347 C2 B5A 14 B5A N1 N1 N 0 1 Y N N 17.093 11.719 63.248 -3.637 -1.192 0.668 N1 B5A 15 B5A C6 C6 C 0 1 Y N N 15.907 12.358 63.233 -3.480 0.114 0.482 C6 B5A 16 B5A NAA NAA N 0 1 N N N 14.766 11.673 63.287 -4.483 1.002 0.819 NAA B5A 17 B5A H1 H1 H 0 1 N N N 20.282 17.806 62.222 1.495 1.583 0.570 H1 B5A 18 B5A H2 H2 H 0 1 N N N 18.952 19.006 62.083 2.792 1.637 -0.649 H2 B5A 19 B5A H3 H3 H 0 1 N N N 20.406 17.637 59.758 3.707 2.018 1.619 H3 B5A 20 B5A H4 H4 H 0 1 N N N 20.613 19.341 60.288 3.027 0.464 2.160 H4 B5A 21 B5A H5 H5 H 0 1 N N N 19.069 19.216 58.508 5.372 0.335 1.496 H5 B5A 22 B5A H7 H7 H 0 1 N N N 17.032 18.018 58.538 5.227 -1.567 0.089 H7 B5A 23 B5A H8 H8 H 0 1 N N N 18.420 16.904 58.778 3.903 -1.602 1.278 H8 B5A 24 B5A H9 H9 H 0 1 N N N 16.669 18.138 60.969 3.713 -0.536 -1.577 H9 B5A 25 B5A H10 H10 H 0 1 N N N 16.648 16.427 60.423 3.050 -2.083 -0.995 H10 B5A 26 B5A H11 H11 H 0 1 N N N 18.898 16.056 61.256 1.585 -0.882 0.585 H11 B5A 27 B5A H12 H12 H 0 1 N N N 18.626 16.549 63.668 1.429 0.349 -2.203 H12 B5A 28 B5A H13 H13 H 0 1 N N N 17.321 17.723 63.286 0.838 -1.277 -1.783 H13 B5A 29 B5A H14 H14 H 0 1 N N N 13.894 14.521 63.151 -2.265 2.780 -0.312 H14 B5A 30 B5A H15 H15 H 0 1 N N N 19.170 11.850 63.209 -2.852 -3.101 0.521 H15 B5A 31 B5A H16 H16 H 0 1 N N N 14.966 10.694 63.335 -4.360 1.952 0.669 H16 B5A 32 B5A H17 H17 H 0 1 N N N 14.250 11.948 64.098 -5.310 0.675 1.207 H17 B5A 33 # 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 B5A CAE NAL SING N N 1 B5A CAE CAG SING N N 2 B5A NAL CAD SING N N 3 B5A CAD CAF SING N N 4 B5A CAG CAP SING N N 5 B5A CAP CAF SING N N 6 B5A CAP CAH SING N N 7 B5A CAH NAQ SING N N 8 B5A NAQ NAK SING Y N 9 B5A NAQ C4 SING Y N 10 B5A NAK CAC DOUB Y N 11 B5A C4 N3 DOUB Y N 12 B5A C4 C5 SING Y N 13 B5A N3 C2 SING Y N 14 B5A CAC C5 SING Y N 15 B5A C5 C6 DOUB Y N 16 B5A C2 N1 DOUB Y N 17 B5A C6 N1 SING Y N 18 B5A C6 NAA SING N N 19 B5A CAF H1 SING N N 20 B5A CAF H2 SING N N 21 B5A CAD H3 SING N N 22 B5A CAD H4 SING N N 23 B5A NAL H5 SING N N 24 B5A CAE H7 SING N N 25 B5A CAE H8 SING N N 26 B5A CAG H9 SING N N 27 B5A CAG H10 SING N N 28 B5A CAP H11 SING N N 29 B5A CAH H12 SING N N 30 B5A CAH H13 SING N N 31 B5A CAC H14 SING N N 32 B5A C2 H15 SING N N 33 B5A NAA H16 SING N N 34 B5A NAA H17 SING N N 35 # 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 B5A SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2)CC3CCNCC3)N" B5A InChI InChI 1.03 "InChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)" B5A InChIKey InChI 1.03 WIWYTHZSXOQVGK-UHFFFAOYSA-N B5A SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(CC3CCNCC3)ncc12" B5A SMILES CACTVS 3.370 "Nc1ncnc2n(CC3CCNCC3)ncc12" B5A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(ncnc2n(n1)CC3CCNCC3)N" B5A SMILES "OpenEye OEToolkits" 1.7.6 "c1c2c(ncnc2n(n1)CC3CCNCC3)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 B5A "SYSTEMATIC NAME" ACDLabs 12.01 "1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" B5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(piperidin-4-ylmethyl)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 B5A "Create component" 2011-12-22 RCSB #