data_JJM # _chem_comp.id JJM _chem_comp.name "1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 239.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJM _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 5QEI _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 JJM C10 C1 C 0 1 Y N N 32.676 -33.393 -10.651 1.767 0.536 0.083 C10 JJM 1 JJM N12 N1 N 0 1 Y N N 31.565 -33.262 -12.473 3.621 1.704 0.308 N12 JJM 2 JJM C01 C2 C 0 1 N N N 34.239 -34.038 -4.223 -5.439 1.310 -0.752 C01 JJM 3 JJM C02 C3 C 0 1 Y N N 34.367 -32.925 -5.185 -4.271 0.508 -0.238 C02 JJM 4 JJM C03 C4 C 0 1 Y N N 34.932 -31.762 -4.785 -4.474 -0.767 0.257 C03 JJM 5 JJM C04 C5 C 0 1 Y N N 35.029 -30.703 -5.676 -3.406 -1.507 0.730 C04 JJM 6 JJM C05 C6 C 0 1 Y N N 34.563 -30.832 -6.957 -2.132 -0.974 0.709 C05 JJM 7 JJM C06 C7 C 0 1 Y N N 33.979 -32.011 -7.367 -1.925 0.307 0.213 C06 JJM 8 JJM C07 C8 C 0 1 Y N N 33.848 -33.010 -6.468 -3.000 1.045 -0.266 C07 JJM 9 JJM N08 N2 N 0 1 N N N 33.464 -32.098 -8.693 -0.637 0.850 0.191 N08 JJM 10 JJM C09 C9 C 0 1 Y N N 33.380 -33.309 -9.419 0.457 0.028 -0.007 C09 JJM 11 JJM C11 C10 C 0 1 Y N N 31.940 -32.599 -11.483 2.323 1.805 0.352 C11 JJM 12 JJM N13 N3 N 0 1 Y N N 31.979 -34.447 -12.325 3.982 0.384 0.007 N13 JJM 13 JJM C14 C11 C 0 1 Y N N 32.669 -34.643 -11.278 2.842 -0.348 -0.136 C14 JJM 14 JJM N15 N4 N 0 1 Y N N 33.254 -35.715 -10.802 2.578 -1.623 -0.416 N15 JJM 15 JJM C16 C12 C 0 1 Y N N 33.904 -35.533 -9.646 1.336 -2.052 -0.488 C16 JJM 16 JJM N17 N5 N 0 1 Y N N 33.984 -34.404 -8.961 0.297 -1.261 -0.288 N17 JJM 17 JJM C18 C13 C 0 1 N N N 31.636 -35.439 -13.396 5.350 -0.122 -0.129 C18 JJM 18 JJM H011 H1 H 0 0 N N N 35.123 -34.689 -4.294 -5.868 1.892 0.064 H011 JJM 19 JJM H012 H2 H 0 0 N N N 34.163 -33.634 -3.203 -5.098 1.984 -1.538 H012 JJM 20 JJM H013 H3 H 0 0 N N N 33.335 -34.621 -4.455 -6.194 0.635 -1.154 H013 JJM 21 JJM H031 H4 H 0 0 N N N 35.306 -31.659 -3.777 -5.469 -1.187 0.275 H031 JJM 22 JJM H041 H5 H 0 0 N N N 35.474 -29.772 -5.358 -3.568 -2.503 1.115 H041 JJM 23 JJM H051 H6 H 0 0 N N N 34.653 -30.007 -7.648 -1.298 -1.552 1.079 H051 JJM 24 JJM H071 H7 H 0 0 N N N 33.321 -33.907 -6.758 -2.842 2.041 -0.653 H071 JJM 25 JJM H081 H8 H 0 0 N N N 33.145 -31.259 -9.133 -0.510 1.804 0.315 H081 JJM 26 JJM H111 H9 H 0 0 N N N 31.716 -31.556 -11.311 1.767 2.707 0.559 H111 JJM 27 JJM H161 H10 H 0 0 N N N 34.413 -36.391 -9.232 1.160 -3.092 -0.718 H161 JJM 28 JJM H181 H11 H 0 0 N N N 31.046 -34.943 -14.181 5.707 -0.471 0.840 H181 JJM 29 JJM H182 H12 H 0 0 N N N 32.562 -35.841 -13.833 5.363 -0.947 -0.841 H182 JJM 30 JJM H183 H13 H 0 0 N N N 31.049 -36.261 -12.960 5.999 0.678 -0.488 H183 JJM 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 JJM C18 N13 SING N N 1 JJM N12 N13 SING Y N 2 JJM N12 C11 DOUB Y N 3 JJM N13 C14 SING Y N 4 JJM C11 C10 SING Y N 5 JJM C14 N15 DOUB Y N 6 JJM C14 C10 SING Y N 7 JJM N15 C16 SING Y N 8 JJM C10 C09 DOUB Y N 9 JJM C16 N17 DOUB Y N 10 JJM C09 N17 SING Y N 11 JJM C09 N08 SING N N 12 JJM N08 C06 SING N N 13 JJM C06 C05 DOUB Y N 14 JJM C06 C07 SING Y N 15 JJM C05 C04 SING Y N 16 JJM C07 C02 DOUB Y N 17 JJM C04 C03 DOUB Y N 18 JJM C02 C03 SING Y N 19 JJM C02 C01 SING N N 20 JJM C01 H011 SING N N 21 JJM C01 H012 SING N N 22 JJM C01 H013 SING N N 23 JJM C03 H031 SING N N 24 JJM C04 H041 SING N N 25 JJM C05 H051 SING N N 26 JJM C07 H071 SING N N 27 JJM N08 H081 SING N N 28 JJM C11 H111 SING N N 29 JJM C16 H161 SING N N 30 JJM C18 H181 SING N N 31 JJM C18 H182 SING N N 32 JJM C18 H183 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 JJM SMILES ACDLabs 12.01 "c32c(Nc1cccc(C)c1)ncnc2n(nc3)C" JJM InChI InChI 1.03 "InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)" JJM InChIKey InChI 1.03 MLUHWTUFJZKUST-UHFFFAOYSA-N JJM SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2c(Nc3cccc(C)c3)ncnc12" JJM SMILES CACTVS 3.385 "Cn1ncc2c(Nc3cccc(C)c3)ncnc12" JJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3cnn(c3ncn2)C" JJM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3cnn(c3ncn2)C" # 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 JJM "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" JJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-~{N}-(3-methylphenyl)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 JJM "Create component" 2018-09-11 RCSB JJM "Initial release" 2018-10-10 RCSB #