data_RE4 # _chem_comp.id RE4 _chem_comp.name "6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 215.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RE4 _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 5RCE _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 RE4 C4 C1 C 0 1 Y N N 24.740 2.602 60.077 3.290 -1.145 -0.005 C4 RE4 1 RE4 C5 C2 C 0 1 N N N 21.444 0.389 61.017 -1.065 0.810 0.015 C5 RE4 2 RE4 C6 C3 C 0 1 Y N N 20.586 0.500 59.790 -2.508 0.375 0.019 C6 RE4 3 RE4 N1 N1 N 0 1 Y N N 25.954 2.101 59.758 3.861 0.050 -0.005 N1 RE4 4 RE4 C7 C4 C 0 1 Y N N 20.562 1.639 59.008 -3.175 0.171 1.216 C7 RE4 5 RE4 C8 C5 C 0 1 Y N N 19.782 1.680 57.868 -4.503 -0.229 1.172 C8 RE4 6 RE4 N2 N2 N 0 1 N N N 24.602 3.945 60.068 4.090 -2.275 -0.004 N2 RE4 7 RE4 C9 C6 C 0 1 Y N N 19.018 0.576 57.564 -5.111 -0.409 -0.056 C9 RE4 8 RE4 C10 C7 C 0 1 Y N N 19.796 -0.554 59.382 -3.184 0.181 -1.171 C10 RE4 9 RE4 N3 N3 N 0 1 N N N 22.721 -0.205 60.701 -0.199 -0.371 0.009 N3 RE4 10 RE4 N4 N4 N 0 1 Y N N 19.000 -0.527 58.306 -4.444 -0.205 -1.175 N4 RE4 11 RE4 C1 C8 C 0 1 Y N N 26.089 0.769 59.759 3.129 1.155 -0.001 C1 RE4 12 RE4 C C9 C 0 1 N N N 27.457 0.238 59.436 3.793 2.508 -0.001 C RE4 13 RE4 N N5 N 0 1 Y N N 23.643 1.875 60.394 1.973 -1.286 -0.000 N RE4 14 RE4 C3 C10 C 0 1 Y N N 23.804 0.546 60.380 1.179 -0.221 0.005 C3 RE4 15 RE4 C2 C11 C 0 1 Y N N 25.022 -0.064 60.065 1.752 1.052 0.005 C2 RE4 16 RE4 H1 H1 H 0 1 N N N 21.608 1.394 61.434 -0.868 1.409 -0.875 H1 RE4 17 RE4 H2 H2 H 0 1 N N N 20.930 -0.237 61.761 -0.862 1.405 0.905 H2 RE4 18 RE4 H3 H3 H 0 1 N N N 21.153 2.498 59.288 -2.674 0.319 2.161 H3 RE4 19 RE4 H4 H4 H 0 1 N N N 19.772 2.554 57.233 -5.054 -0.398 2.085 H4 RE4 20 RE4 H5 H5 H 0 1 N N N 25.471 4.368 59.812 3.684 -3.156 -0.000 H5 RE4 21 RE4 H6 H6 H 0 1 N N N 23.898 4.203 59.406 5.056 -2.185 -0.008 H6 RE4 22 RE4 H7 H7 H 0 1 N N N 18.402 0.607 56.678 -6.144 -0.720 -0.099 H7 RE4 23 RE4 H8 H8 H 0 1 N N N 19.821 -1.460 59.969 -2.672 0.343 -2.108 H8 RE4 24 RE4 H9 H9 H 0 1 N N N 22.562 -0.813 59.923 -0.589 -1.259 0.009 H9 RE4 25 RE4 H10 H10 H 0 1 N N N 28.141 1.078 59.246 3.948 2.836 -1.029 H10 RE4 26 RE4 H11 H11 H 0 1 N N N 27.830 -0.354 60.285 3.155 3.225 0.516 H11 RE4 27 RE4 H12 H12 H 0 1 N N N 27.401 -0.399 58.541 4.754 2.442 0.508 H12 RE4 28 RE4 H13 H13 H 0 1 N N N 25.128 -1.139 60.060 1.133 1.937 0.009 H13 RE4 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 RE4 C9 C8 DOUB Y N 1 RE4 C9 N4 SING Y N 2 RE4 C8 C7 SING Y N 3 RE4 N4 C10 DOUB Y N 4 RE4 C7 C6 DOUB Y N 5 RE4 C10 C6 SING Y N 6 RE4 C C1 SING N N 7 RE4 N1 C1 DOUB Y N 8 RE4 N1 C4 SING Y N 9 RE4 C1 C2 SING Y N 10 RE4 C6 C5 SING N N 11 RE4 C2 C3 DOUB Y N 12 RE4 N2 C4 SING N N 13 RE4 C4 N DOUB Y N 14 RE4 C3 N SING Y N 15 RE4 C3 N3 SING N N 16 RE4 N3 C5 SING N N 17 RE4 C5 H1 SING N N 18 RE4 C5 H2 SING N N 19 RE4 C7 H3 SING N N 20 RE4 C8 H4 SING N N 21 RE4 N2 H5 SING N N 22 RE4 N2 H6 SING N N 23 RE4 C9 H7 SING N N 24 RE4 C10 H8 SING N N 25 RE4 N3 H9 SING N N 26 RE4 C H10 SING N N 27 RE4 C H11 SING N N 28 RE4 C H12 SING N N 29 RE4 C2 H13 SING N N 30 # # 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 RE4 SMILES ACDLabs 12.01 "c2(nc(NCc1cccnc1)cc(n2)C)N" RE4 InChI InChI 1.03 "InChI=1S/C11H13N5/c1-8-5-10(16-11(12)15-8)14-7-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H3,12,14,15,16)" RE4 InChIKey InChI 1.03 DSSCXCDTPABWJX-UHFFFAOYSA-N RE4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NCc2cccnc2)nc(N)n1" RE4 SMILES CACTVS 3.385 "Cc1cc(NCc2cccnc2)nc(N)n1" RE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)N)NCc2cccnc2" RE4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)N)NCc2cccnc2" # # 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 RE4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine" RE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-methyl-~{N}4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RE4 "Create component" 2020-02-10 RCSB RE4 "Modify model coordinates code" 2020-03-19 RCSB RE4 "Initial release" 2020-06-03 RCSB ##