data_JTQ # _chem_comp.id JTQ _chem_comp.name "5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _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 293.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTQ _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 6R6E _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 JTQ C4 C1 C 0 1 Y N N 22.072 -19.256 5.419 -3.283 -0.622 0.815 C4 JTQ 1 JTQ C5 C2 C 0 1 Y N N 21.379 -18.708 4.305 -2.723 0.213 -0.170 C5 JTQ 2 JTQ C6 C3 C 0 1 Y N N 21.761 -19.157 3.028 -3.530 0.602 -1.236 C6 JTQ 3 JTQ N1 N1 N 0 1 Y N N 22.790 -20.106 2.875 -4.783 0.176 -1.283 N1 JTQ 4 JTQ N3 N2 N 0 1 Y N N 23.065 -20.164 5.292 -4.548 -1.005 0.685 N3 JTQ 5 JTQ CL1 CL1 CL 0 0 N N N 15.926 -15.321 4.314 3.643 1.218 0.138 CLAR JTQ 6 JTQ CAD C4 C 0 1 Y N N 17.151 -16.675 3.789 2.273 0.165 -0.036 CAD JTQ 7 JTQ CAC C5 C 0 1 Y N N 16.685 -17.524 2.768 2.460 -1.193 -0.195 CAC JTQ 8 JTQ CL2 CL2 CL 0 0 N N N 15.112 -17.318 2.147 4.070 -1.842 -0.228 CLAS JTQ 9 JTQ CAB C6 C 0 1 Y N N 17.459 -18.571 2.280 1.372 -2.045 -0.329 CAB JTQ 10 JTQ CAA C7 C 0 1 Y N N 18.723 -18.703 2.844 0.097 -1.551 -0.306 CAA JTQ 11 JTQ CAF C8 C 0 1 Y N N 19.177 -17.870 3.809 -0.113 -0.182 -0.145 CAF JTQ 12 JTQ CAE C9 C 0 1 Y N N 18.407 -16.853 4.299 0.983 0.687 -0.008 CAE JTQ 13 JTQ NAG N3 N 0 1 Y N N 19.160 -16.209 5.266 0.482 1.962 0.137 NAG JTQ 14 JTQ CAP C10 C 0 1 N N N 18.898 -15.049 6.162 1.295 3.168 0.313 CAP JTQ 15 JTQ CAH C11 C 0 1 Y N N 20.353 -16.809 5.385 -0.884 1.939 0.094 CAH JTQ 16 JTQ CAI C12 C 0 1 Y N N 20.359 -17.832 4.480 -1.314 0.665 -0.075 CAI JTQ 17 JTQ C2 C13 C 0 1 Y N N 23.466 -20.589 4.014 -5.273 -0.605 -0.341 C2 JTQ 18 JTQ NAQ N4 N 0 1 N N N 21.719 -18.863 6.637 -2.526 -1.040 1.898 NAQ JTQ 19 JTQ H1 H1 H 0 1 N N N 21.259 -18.769 2.154 -3.141 1.242 -2.014 H1 JTQ 20 JTQ H2 H2 H 0 1 N N N 17.101 -19.240 1.511 1.533 -3.105 -0.454 H2 JTQ 21 JTQ H3 H3 H 0 1 N N N 19.366 -19.499 2.499 -0.744 -2.219 -0.411 H3 JTQ 22 JTQ H4 H4 H 0 1 N N N 19.782 -14.863 6.790 1.527 3.596 -0.663 H4 JTQ 23 JTQ H5 H5 H 0 1 N N N 18.686 -14.157 5.554 0.742 3.896 0.906 H5 JTQ 24 JTQ H6 H6 H 0 1 N N N 18.032 -15.270 6.804 2.222 2.910 0.826 H6 JTQ 25 JTQ H7 H7 H 0 1 N N N 21.150 -16.538 6.061 -1.523 2.805 0.184 H7 JTQ 26 JTQ H8 H8 H 0 1 N N N 24.287 -21.282 3.905 -6.299 -0.932 -0.414 H8 JTQ 27 JTQ H9 H9 H 0 1 N N N 22.283 -19.333 7.316 -1.602 -0.758 1.982 H9 JTQ 28 JTQ H10 H10 H 0 1 N N N 21.852 -17.875 6.720 -2.921 -1.615 2.571 H10 JTQ 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 JTQ CL2 CAC SING N N 1 JTQ CAB CAC DOUB Y N 2 JTQ CAB CAA SING Y N 3 JTQ CAC CAD SING Y N 4 JTQ CAA CAF DOUB Y N 5 JTQ N1 C6 DOUB Y N 6 JTQ N1 C2 SING Y N 7 JTQ C6 C5 SING Y N 8 JTQ CAD CAE DOUB Y N 9 JTQ CAD CL1 SING N N 10 JTQ CAF CAE SING Y N 11 JTQ CAF CAI SING Y N 12 JTQ C2 N3 DOUB Y N 13 JTQ CAE NAG SING Y N 14 JTQ C5 CAI SING N N 15 JTQ C5 C4 DOUB Y N 16 JTQ CAI CAH DOUB Y N 17 JTQ NAG CAH SING Y N 18 JTQ NAG CAP SING N N 19 JTQ N3 C4 SING Y N 20 JTQ C4 NAQ SING N N 21 JTQ C6 H1 SING N N 22 JTQ CAB H2 SING N N 23 JTQ CAA H3 SING N N 24 JTQ CAP H4 SING N N 25 JTQ CAP H5 SING N N 26 JTQ CAP H6 SING N N 27 JTQ CAH H7 SING N N 28 JTQ C2 H8 SING N N 29 JTQ NAQ H9 SING N N 30 JTQ NAQ H10 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 JTQ InChI InChI 1.03 "InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)" JTQ InChIKey InChI 1.03 QPVJIMUMKNWEER-UHFFFAOYSA-N JTQ SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N" JTQ SMILES CACTVS 3.385 "Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N" JTQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1c(c(cc2)Cl)Cl)c3cncnc3N" JTQ SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1c(c(cc2)Cl)Cl)c3cncnc3N" # _pdbx_chem_comp_identifier.comp_id JTQ _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-[6,7-bis(chloranyl)-1-methyl-indol-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 JTQ "Create component" 2019-03-27 RCSB JTQ "Initial release" 2020-05-06 RCSB ##