data_JQW # _chem_comp.id JQW _chem_comp.name "4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-21 _chem_comp.pdbx_modified_date 2020-04-03 _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 279.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQW _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 6R3D _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 JQW C4 C1 C 0 1 Y N N 18.061 -18.064 3.221 -2.529 -0.547 -0.004 C4 JQW 1 JQW C5 C2 C 0 1 Y N N 17.064 -18.461 2.332 -3.549 -1.505 -0.004 C5 JQW 2 JQW C6 C3 C 0 1 Y N N 15.817 -17.891 2.389 -4.860 -1.069 -0.001 C6 JQW 3 JQW N1 N1 N 0 1 Y N N 15.550 -16.895 3.339 -5.112 0.231 0.002 N1 JQW 4 JQW N3 N2 N 0 1 Y N N 17.734 -17.129 4.117 -2.856 0.745 -0.001 N3 JQW 5 JQW CL1 CL1 CL 0 0 N N N 23.821 -20.646 3.591 3.864 -1.386 -0.000 CL1 JQW 6 JQW CAD C4 C 0 1 Y N N 22.525 -19.355 4.210 2.463 -0.361 0.003 CAD JQW 7 JQW CAC C5 C 0 1 Y N N 22.767 -18.439 5.232 2.609 1.011 -0.000 CAC JQW 8 JQW CL2 CL2 CL 0 0 N N N 24.246 -18.508 5.936 4.199 1.707 0.001 CL2 JQW 9 JQW CAB C6 C 0 1 Y N N 21.784 -17.507 5.665 1.495 1.840 -0.004 CAB JQW 10 JQW CAA C7 C 0 1 Y N N 20.541 -17.528 5.028 0.235 1.309 -0.004 CAA JQW 11 JQW CAF C8 C 0 1 Y N N 20.341 -18.419 4.028 0.067 -0.075 -0.002 CAF JQW 12 JQW CAE C9 C 0 1 Y N N 21.325 -19.295 3.646 1.188 -0.921 0.002 CAE JQW 13 JQW NAG N3 N 0 1 Y N N 20.902 -20.053 2.653 0.725 -2.220 0.004 NAG JQW 14 JQW CAH C10 C 0 1 Y N N 19.658 -19.677 2.380 -0.636 -2.234 0.002 CAH JQW 15 JQW CAI C11 C 0 1 Y N N 19.305 -18.663 3.206 -1.109 -0.962 -0.002 CAI JQW 16 JQW C2 C12 C 0 1 Y N N 16.527 -16.559 4.164 -4.126 1.117 0.002 C2 JQW 17 JQW NAP N4 N 0 1 N N N 16.272 -15.639 5.046 -4.433 2.467 0.005 NAP JQW 18 JQW H1 H1 H 0 1 N N N 17.274 -19.221 1.594 -3.317 -2.559 -0.006 H1 JQW 19 JQW H2 H2 H 0 1 N N N 15.044 -18.208 1.705 -5.672 -1.782 -0.001 H2 JQW 20 JQW H3 H3 H 0 1 N N N 21.992 -16.806 6.460 1.625 2.912 -0.006 H3 JQW 21 JQW H4 H4 H 0 1 N N N 19.757 -16.848 5.327 -0.627 1.959 -0.007 H4 JQW 22 JQW H5 H5 H 0 1 N N N 21.420 -20.774 2.193 1.289 -3.009 0.006 H5 JQW 23 JQW H6 H6 H 0 1 N N N 19.027 -20.111 1.619 -1.247 -3.125 0.002 H6 JQW 24 JQW H7 H7 H 0 1 N N N 15.327 -15.328 4.941 -5.360 2.754 0.007 H7 JQW 25 JQW H8 H8 H 0 1 N N N 16.399 -16.014 5.964 -3.721 3.126 0.004 H8 JQW 26 # # 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 JQW C4 C5 DOUB Y N 1 JQW C4 N3 SING Y N 2 JQW C4 CAI SING N N 3 JQW C5 C6 SING Y N 4 JQW C6 N1 DOUB Y N 5 JQW N1 C2 SING Y N 6 JQW N3 C2 DOUB Y N 7 JQW CAD CAC DOUB Y N 8 JQW CAD CAE SING Y N 9 JQW CAC CL2 SING N N 10 JQW CAC CAB SING Y N 11 JQW CAB CAA DOUB Y N 12 JQW CAA CAF SING Y N 13 JQW CAF CAE DOUB Y N 14 JQW CAF CAI SING Y N 15 JQW CAE NAG SING Y N 16 JQW NAG CAH SING Y N 17 JQW CAH CAI DOUB Y N 18 JQW C2 NAP SING N N 19 JQW CAD CL1 SING N N 20 JQW C5 H1 SING N N 21 JQW C6 H2 SING N N 22 JQW CAB H3 SING N N 23 JQW CAA H4 SING N N 24 JQW NAG H5 SING N N 25 JQW CAH H6 SING N N 26 JQW NAP H7 SING N N 27 JQW NAP H8 SING N N 28 # # 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 JQW InChI InChI 1.03 "InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)" JQW InChIKey InChI 1.03 QTGPPZWMCRJECL-UHFFFAOYSA-N JQW SMILES_CANONICAL CACTVS 3.385 "Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23" JQW SMILES CACTVS 3.385 "Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23" JQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl" JQW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id JQW _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-[6,7-bis(chloranyl)-1~{H}-indol-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 JQW "Create component" 2019-03-21 RCSB JQW "Initial release" 2020-04-08 RCSB ##