data_JUW # _chem_comp.id JUW _chem_comp.name "4-(1-methylindol-3-yl)pyrimidin-2-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 2019-04-02 _chem_comp.pdbx_modified_date 2020-05-08 _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 JUW _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 6R8J _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 JUW C4 C1 C 0 1 Y N N 20.977 -19.591 3.476 -1.301 -0.557 -0.002 C4 JUW 1 JUW C5 C2 C 0 1 Y N N 22.282 -19.761 3.954 -2.105 -1.704 -0.001 C5 JUW 2 JUW C6 C3 C 0 1 Y N N 23.099 -20.730 3.364 -3.477 -1.546 0.000 C6 JUW 3 JUW N1 N1 N 0 1 Y N N 22.598 -21.508 2.299 -3.989 -0.324 0.001 N1 JUW 4 JUW N3 N2 N 0 1 Y N N 20.550 -20.368 2.452 -1.887 0.641 0.005 N3 JUW 5 JUW CAQ C4 C 0 1 N N N 19.553 -15.849 6.200 3.303 -2.521 0.002 CAQ JUW 6 JUW NAG N3 N 0 1 Y N N 19.712 -16.976 5.270 2.226 -1.528 -0.002 NAG JUW 7 JUW CAH C5 C 0 1 Y N N 20.665 -17.844 4.987 0.897 -1.821 0.000 CAH JUW 8 JUW CAE C6 C 0 1 Y N N 18.688 -17.193 4.484 2.413 -0.162 -0.001 CAE JUW 9 JUW CAD C7 C 0 1 Y N N 17.532 -16.556 4.478 3.546 0.646 0.002 CAD JUW 10 JUW CAC C8 C 0 1 Y N N 16.566 -16.925 3.577 3.409 2.017 0.002 CAC JUW 11 JUW CAB C9 C 0 1 Y N N 16.831 -17.978 2.725 2.150 2.601 -0.001 CAB JUW 12 JUW CAA C10 C 0 1 Y N N 18.060 -18.627 2.813 1.025 1.825 -0.004 CAA JUW 13 JUW CAF C11 C 0 1 Y N N 18.977 -18.222 3.681 1.142 0.436 -0.004 CAF JUW 14 JUW CAI C12 C 0 1 Y N N 20.211 -18.626 4.017 0.173 -0.672 -0.003 CAI JUW 15 JUW C2 C13 C 0 1 Y N N 21.328 -21.310 1.867 -3.206 0.745 0.000 C2 JUW 16 JUW NAP N4 N 0 1 N N N 20.824 -22.072 0.874 -3.783 2.003 0.000 NAP JUW 17 JUW H1 H1 H 0 1 N N N 22.652 -19.153 4.766 -1.662 -2.688 -0.001 H1 JUW 18 JUW H2 H2 H 0 1 N N N 24.107 -20.882 3.721 -4.125 -2.409 0.001 H2 JUW 19 JUW H3 H3 H 0 1 N N N 20.460 -15.748 6.813 3.570 -2.771 -1.025 H3 JUW 20 JUW H4 H4 H 0 1 N N N 19.392 -14.923 5.629 4.174 -2.111 0.514 H4 JUW 21 JUW H5 H5 H 0 1 N N N 18.687 -16.032 6.853 2.967 -3.420 0.519 H5 JUW 22 JUW H6 H6 H 0 1 N N N 21.635 -17.906 5.458 0.480 -2.818 0.003 H6 JUW 23 JUW H7 H7 H 0 1 N N N 17.349 -15.752 5.176 4.530 0.200 0.005 H7 JUW 24 JUW H8 H8 H 0 1 N N N 15.621 -16.404 3.535 4.289 2.642 0.005 H8 JUW 25 JUW H9 H9 H 0 1 N N N 16.095 -18.294 2.000 2.059 3.678 -0.000 H9 JUW 26 JUW H10 H10 H 0 1 N N N 18.268 -19.468 2.168 0.049 2.286 -0.005 H10 JUW 27 JUW H11 H11 H 0 1 N N N 21.516 -22.728 0.573 -4.749 2.094 0.001 H11 JUW 28 JUW H12 H12 H 0 1 N N N 20.020 -22.564 1.207 -3.221 2.794 -0.000 H12 JUW 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 JUW NAP C2 SING N N 1 JUW C2 N1 DOUB Y N 2 JUW C2 N3 SING Y N 3 JUW N1 C6 SING Y N 4 JUW N3 C4 DOUB Y N 5 JUW CAB CAA DOUB Y N 6 JUW CAB CAC SING Y N 7 JUW CAA CAF SING Y N 8 JUW C6 C5 DOUB Y N 9 JUW C4 C5 SING Y N 10 JUW C4 CAI SING N N 11 JUW CAC CAD DOUB Y N 12 JUW CAF CAI SING Y N 13 JUW CAF CAE DOUB Y N 14 JUW CAI CAH DOUB Y N 15 JUW CAD CAE SING Y N 16 JUW CAE NAG SING Y N 17 JUW CAH NAG SING Y N 18 JUW NAG CAQ SING N N 19 JUW C5 H1 SING N N 20 JUW C6 H2 SING N N 21 JUW CAQ H3 SING N N 22 JUW CAQ H4 SING N N 23 JUW CAQ H5 SING N N 24 JUW CAH H6 SING N N 25 JUW CAD H7 SING N N 26 JUW CAC H8 SING N N 27 JUW CAB H9 SING N N 28 JUW CAA H10 SING N N 29 JUW NAP H11 SING N N 30 JUW NAP 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 JUW InChI InChI 1.03 "InChI=1S/C13H12N4/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3,(H2,14,15,16)" JUW InChIKey InChI 1.03 IEYXYKBZJHPKGV-UHFFFAOYSA-N JUW SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2ccnc(N)n2)c3ccccc13" JUW SMILES CACTVS 3.385 "Cn1cc(c2ccnc(N)n2)c3ccccc13" JUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)c3ccnc(n3)N" JUW SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cccc2)c3ccnc(n3)N" # _pdbx_chem_comp_identifier.comp_id JUW _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 "4-(1-methylindol-3-yl)pyrimidin-2-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 JUW "Create component" 2019-04-02 RCSB JUW "Initial release" 2020-05-13 RCSB ##