data_JU8 # _chem_comp.id JU8 _chem_comp.name "5-(1-methylindol-3-yl)pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-28 _chem_comp.pdbx_modified_date 2020-05-01 _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 224.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JU8 _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 6R6X _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 JU8 C4 C1 C 0 1 Y N N 22.215 -18.993 4.639 -2.161 -0.500 0.789 C4 JU8 1 JU8 C5 C2 C 0 1 Y N N 20.982 -19.024 3.885 -1.506 0.331 -0.138 C5 JU8 2 JU8 C6 C3 C 0 1 Y N N 20.988 -19.994 2.842 -2.266 0.907 -1.154 C6 JU8 3 JU8 N1 N1 N 0 1 Y N N 22.107 -20.862 2.564 -3.565 0.653 -1.207 N1 JU8 4 JU8 N3 N2 N 0 1 Y N N 23.274 -19.817 4.382 -3.467 -0.703 0.656 N3 JU8 5 JU8 CAP C4 C 0 1 N N N 18.500 -15.536 6.111 2.872 2.690 0.475 CAP JU8 6 JU8 NAG N3 N 0 1 Y N N 18.768 -16.607 5.141 1.905 1.617 0.231 NAG JU8 7 JU8 CAH C5 C 0 1 Y N N 19.926 -17.260 5.126 0.548 1.776 0.216 CAH JU8 8 JU8 CAE C6 C 0 1 Y N N 17.962 -17.082 4.183 2.231 0.303 -0.021 CAE JU8 9 JU8 CAD C7 C 0 1 Y N N 16.699 -16.684 3.886 3.441 -0.378 -0.121 CAD JU8 10 JU8 CAC C8 C 0 1 Y N N 16.035 -17.308 2.845 3.445 -1.729 -0.391 CAC JU8 11 JU8 CAB C9 C 0 1 Y N N 16.711 -18.318 2.163 2.254 -2.420 -0.565 CAB JU8 12 JU8 CAA C10 C 0 1 Y N N 18.026 -18.699 2.516 1.056 -1.770 -0.471 CAA JU8 13 JU8 CAF C11 C 0 1 Y N N 18.656 -18.082 3.534 1.029 -0.403 -0.198 CAF JU8 14 JU8 CAI C12 C 0 1 Y N N 19.899 -18.190 4.139 -0.050 0.586 -0.038 CAI JU8 15 JU8 C2 C13 C 0 1 Y N N 23.265 -20.773 3.340 -4.143 -0.131 -0.320 C2 JU8 16 JU8 NAQ N4 N 0 1 N N N 22.356 -18.108 5.652 -1.456 -1.100 1.820 NAQ JU8 17 JU8 H1 H1 H 0 1 N N N 20.106 -20.085 2.225 -1.803 1.551 -1.887 H1 JU8 18 JU8 H2 H2 H 0 1 N N N 19.379 -15.398 6.758 3.078 2.758 1.543 H2 JU8 19 JU8 H3 H3 H 0 1 N N N 18.289 -14.599 5.574 3.797 2.474 -0.060 H3 JU8 20 JU8 H4 H4 H 0 1 N N N 17.631 -15.809 6.727 2.462 3.636 0.123 H4 JU8 21 JU8 H5 H5 H 0 1 N N N 20.756 -17.079 5.793 0.029 2.709 0.381 H5 JU8 22 JU8 H6 H6 H 0 1 N N N 16.222 -15.896 4.451 4.373 0.151 0.013 H6 JU8 23 JU8 H7 H7 H 0 1 N N N 15.030 -17.023 2.571 4.385 -2.256 -0.468 H7 JU8 24 JU8 H8 H8 H 0 1 N N N 16.218 -18.822 1.345 2.274 -3.479 -0.776 H8 JU8 25 JU8 H9 H9 H 0 1 N N N 18.525 -19.485 1.969 0.132 -2.313 -0.608 H9 JU8 26 JU8 H10 H10 H 0 1 N N N 24.118 -21.408 3.152 -5.205 -0.313 -0.397 H10 JU8 27 JU8 H11 H11 H 0 1 N N N 23.261 -18.213 6.063 -0.502 -0.949 1.906 H11 JU8 28 JU8 H12 H12 H 0 1 N N N 22.257 -17.178 5.298 -1.916 -1.671 2.454 H12 JU8 29 # # 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 JU8 CAB CAA DOUB Y N 1 JU8 CAB CAC SING Y N 2 JU8 CAA CAF SING Y N 3 JU8 N1 C6 DOUB Y N 4 JU8 N1 C2 SING Y N 5 JU8 C6 C5 SING Y N 6 JU8 CAC CAD DOUB Y N 7 JU8 C2 N3 DOUB Y N 8 JU8 CAF CAI SING Y N 9 JU8 CAF CAE DOUB Y N 10 JU8 C5 CAI SING N N 11 JU8 C5 C4 DOUB Y N 12 JU8 CAD CAE SING Y N 13 JU8 CAI CAH DOUB Y N 14 JU8 CAE NAG SING Y N 15 JU8 N3 C4 SING Y N 16 JU8 C4 NAQ SING N N 17 JU8 CAH NAG SING Y N 18 JU8 NAG CAP SING N N 19 JU8 C6 H1 SING N N 20 JU8 CAP H2 SING N N 21 JU8 CAP H3 SING N N 22 JU8 CAP H4 SING N N 23 JU8 CAH H5 SING N N 24 JU8 CAD H6 SING N N 25 JU8 CAC H7 SING N N 26 JU8 CAB H8 SING N N 27 JU8 CAA H9 SING N N 28 JU8 C2 H10 SING N N 29 JU8 NAQ H11 SING N N 30 JU8 NAQ H12 SING N N 31 # # 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 JU8 InChI InChI 1.03 "InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)" JU8 InChIKey InChI 1.03 IQUSYKXSEAUSFE-UHFFFAOYSA-N JU8 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2cncnc2N)c3ccccc13" JU8 SMILES CACTVS 3.385 "Cn1cc(c2cncnc2N)c3ccccc13" JU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)c3cncnc3N" JU8 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)c3cncnc3N" # _pdbx_chem_comp_identifier.comp_id JU8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-(1-methylindol-3-yl)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 JU8 "Create component" 2019-03-28 RCSB JU8 "Initial release" 2020-05-06 RCSB ##