data_6AY # _chem_comp.id 6AY _chem_comp.name "N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-26 _chem_comp.pdbx_modified_date 2017-02-17 _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 273.721 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AY _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 5IF7 _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 6AY C10 C1 C 0 1 Y N N -30.092 -45.524 61.547 -2.699 -0.555 -1.200 C10 6AY 1 6AY C11 C2 C 0 1 Y N N -30.604 -44.236 61.664 -3.971 -0.014 -1.199 C11 6AY 2 6AY C12 C3 C 0 1 Y N N -30.540 -43.572 62.885 -4.608 0.250 0.001 C12 6AY 3 6AY C14 C4 C 0 1 Y N N -29.970 -44.194 63.983 -3.971 -0.026 1.197 C14 6AY 4 6AY C15 C5 C 0 1 Y N N -29.464 -45.476 63.867 -2.699 -0.567 1.194 C15 6AY 5 6AY C17 C6 C 0 1 Y N N -27.214 -51.240 60.529 3.367 -2.196 0.001 C17 6AY 6 6AY C19 C7 C 0 1 Y N N -29.458 -51.024 59.836 3.989 0.019 0.001 C19 6AY 7 6AY C01 C8 C 0 1 N N N -31.123 -52.578 58.746 6.164 1.288 -0.002 C01 6AY 8 6AY N02 N1 N 0 1 Y N N -30.699 -51.307 59.318 4.703 1.179 0.001 N02 6AY 9 6AY N03 N2 N 0 1 Y N N -31.483 -50.186 59.423 3.800 2.250 0.002 N03 6AY 10 6AY C04 C9 C 0 1 Y N N -30.778 -49.211 59.995 2.579 1.795 0.004 C04 6AY 11 6AY C05 C10 C 0 1 Y N N -29.472 -49.719 60.271 2.628 0.384 0.003 C05 6AY 12 6AY C06 C11 C 0 1 Y N N -28.274 -49.205 60.854 1.662 -0.640 -0.002 C06 6AY 13 6AY N07 N3 N 0 1 N N N -28.260 -47.832 61.331 0.314 -0.341 -0.001 N07 6AY 14 6AY C08 C12 C 0 1 N N N -28.942 -47.557 62.585 -0.676 -1.421 -0.006 C08 6AY 15 6AY C09 C13 C 0 1 Y N N -29.519 -46.142 62.655 -2.063 -0.831 -0.004 C09 6AY 16 6AY CL CL1 CL 0 0 N N N -31.184 -41.920 63.081 -6.206 0.930 0.003 CL 6AY 17 6AY N16 N4 N 0 1 Y N N -27.184 -49.977 60.961 2.079 -1.901 0.002 N16 6AY 18 6AY N18 N5 N 0 1 Y N N -28.310 -51.760 59.977 4.306 -1.275 -0.000 N18 6AY 19 6AY H1 H1 H 0 1 N N N -30.139 -46.042 60.601 -2.203 -0.766 -2.136 H1 6AY 20 6AY H2 H2 H 0 1 N N N -31.051 -43.752 60.808 -4.467 0.202 -2.133 H2 6AY 21 6AY H3 H3 H 0 1 N N N -29.921 -43.678 64.930 -4.468 0.181 2.134 H3 6AY 22 6AY H4 H4 H 0 1 N N N -29.024 -45.960 64.726 -2.202 -0.782 2.129 H4 6AY 23 6AY H5 H5 H 0 1 N N N -26.331 -51.854 60.629 3.661 -3.236 0.004 H5 6AY 24 6AY H6 H6 H 0 1 N N N -32.168 -52.500 58.412 6.528 1.315 1.025 H6 6AY 25 6AY H7 H7 H 0 1 N N N -30.481 -52.826 57.888 6.591 0.428 -0.517 H7 6AY 26 6AY H8 H8 H 0 1 N N N -31.040 -53.368 59.507 6.459 2.203 -0.516 H8 6AY 27 6AY H9 H9 H 0 1 N N N -31.131 -48.214 60.212 1.682 2.396 0.005 H9 6AY 28 6AY H10 H10 H 0 1 N N N -27.304 -47.562 61.443 0.022 0.584 0.003 H10 6AY 29 6AY H11 H11 H 0 1 N N N -29.765 -48.277 62.701 -0.543 -2.032 -0.899 H11 6AY 30 6AY H12 H12 H 0 1 N N N -28.225 -47.684 63.409 -0.543 -2.040 0.881 H12 6AY 31 # 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 6AY C01 N02 SING N N 1 6AY N02 N03 SING Y N 2 6AY N02 C19 SING Y N 3 6AY N03 C04 DOUB Y N 4 6AY C19 N18 DOUB Y N 5 6AY C19 C05 SING Y N 6 6AY N18 C17 SING Y N 7 6AY C04 C05 SING Y N 8 6AY C05 C06 DOUB Y N 9 6AY C17 N16 DOUB Y N 10 6AY C06 N16 SING Y N 11 6AY C06 N07 SING N N 12 6AY N07 C08 SING N N 13 6AY C10 C11 DOUB Y N 14 6AY C10 C09 SING Y N 15 6AY C11 C12 SING Y N 16 6AY C08 C09 SING N N 17 6AY C09 C15 DOUB Y N 18 6AY C12 CL SING N N 19 6AY C12 C14 DOUB Y N 20 6AY C15 C14 SING Y N 21 6AY C10 H1 SING N N 22 6AY C11 H2 SING N N 23 6AY C14 H3 SING N N 24 6AY C15 H4 SING N N 25 6AY C17 H5 SING N N 26 6AY C01 H6 SING N N 27 6AY C01 H7 SING N N 28 6AY C01 H8 SING N N 29 6AY C04 H9 SING N N 30 6AY N07 H10 SING N N 31 6AY C08 H11 SING N N 32 6AY C08 H12 SING N N 33 # 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 6AY SMILES ACDLabs 12.01 "c1cc(Cl)ccc1CNc2c3c(ncn2)n(C)nc3" 6AY InChI InChI 1.03 "InChI=1S/C13H12ClN5/c1-19-13-11(7-18-19)12(16-8-17-13)15-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)" 6AY InChIKey InChI 1.03 JMHQWHUUDRUTPU-UHFFFAOYSA-N 6AY SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12" 6AY SMILES CACTVS 3.385 "Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12" 6AY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)Cl" 6AY SMILES "OpenEye OEToolkits" 2.0.4 "Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)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 6AY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 6AY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(4-chlorophenyl)methyl]-1-methyl-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 6AY "Create component" 2016-02-26 RCSB 6AY "Initial release" 2017-02-22 RCSB #