data_GJQ # _chem_comp.id GJQ _chem_comp.name "(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-18 _chem_comp.pdbx_modified_date 2019-05-03 _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 379.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJQ _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 6HOW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GJQ CAA C1 C 0 1 Y N N -16.849 14.771 2.735 -1.835 0.341 -0.525 CAA GJQ 1 GJQ CAB C2 C 0 1 Y N N -16.040 15.835 3.083 -3.062 0.933 -0.293 CAB GJQ 2 GJQ CL1 CL1 CL 0 0 N N N -14.752 16.338 1.899 -3.494 2.392 -1.128 CL1 GJQ 3 GJQ CAD C3 C 0 1 Y N N -16.223 16.447 4.331 -3.947 0.362 0.607 CAD GJQ 4 GJQ CL2 CL2 CL 0 0 N N N -15.230 17.795 4.840 -5.489 1.106 0.896 CL2 GJQ 5 GJQ CAF C4 C 0 1 Y N N -17.216 16.010 5.201 -3.605 -0.801 1.274 CAF GJQ 6 GJQ CAG C5 C 0 1 Y N N -18.004 14.943 4.823 -2.380 -1.395 1.045 CAG GJQ 7 GJQ CAH C6 C 0 1 Y N N -17.819 14.296 3.603 -1.490 -0.826 0.144 CAH GJQ 8 GJQ NAI N1 N 0 1 N N N -18.612 13.266 3.286 -0.248 -1.427 -0.090 NAI GJQ 9 GJQ CAJ C7 C 0 1 N N N -18.601 12.088 3.969 0.051 -1.994 -1.307 CAJ GJQ 10 GJQ NAK N2 N 0 1 N N N -17.829 11.849 5.055 -0.515 -1.518 -2.457 NAK GJQ 11 GJQ NAL N3 N 0 1 N N N -19.455 11.124 3.608 0.896 -3.007 -1.341 NAL GJQ 12 GJQ CAM C8 C 0 1 N N N -20.215 11.226 2.519 1.475 -3.462 -0.216 CAM GJQ 13 GJQ NAN N4 N 0 1 N N N -21.045 10.249 2.210 2.133 -4.675 -0.244 NAN GJQ 14 GJQ NAO N5 N 0 1 N N N -20.321 12.361 1.819 1.433 -2.790 0.904 NAO GJQ 15 GJQ CAP C9 C 0 1 N N R -19.315 13.389 2.008 0.786 -1.470 0.955 CAP GJQ 16 GJQ CAQ C10 C 0 1 Y N N -19.803 14.648 1.614 1.811 -0.392 0.711 CAQ GJQ 17 GJQ CAR C11 C 0 1 Y N N -19.487 14.963 0.315 1.436 0.797 0.115 CAR GJQ 18 GJQ CAS C12 C 0 1 Y N N -19.940 16.170 -0.200 2.376 1.785 -0.109 CAS GJQ 19 GJQ CAT C13 C 0 1 Y N N -20.671 17.066 0.556 3.692 1.585 0.265 CAT GJQ 20 GJQ NAU N6 N 1 1 N N N -21.068 18.199 -0.067 4.699 2.643 0.026 NAU GJQ 21 GJQ OAW O1 O -1 1 N N N -20.781 18.446 -1.475 5.858 2.466 0.355 OAW GJQ 22 GJQ OAV O2 O 0 1 N N N -21.938 19.171 0.570 4.368 3.691 -0.500 OAV GJQ 23 GJQ CAX C14 C 0 1 Y N N -20.985 16.743 1.894 4.067 0.396 0.862 CAX GJQ 24 GJQ CAY C15 C 0 1 Y N N -20.541 15.522 2.434 3.126 -0.590 1.090 CAY GJQ 25 GJQ H1 H1 H 0 1 N N N -16.723 14.302 1.771 -1.146 0.784 -1.230 H1 GJQ 26 GJQ H2 H2 H 0 1 N N N -17.367 16.496 6.153 -4.297 -1.244 1.975 H2 GJQ 27 GJQ H3 H3 H 0 1 N N N -18.783 14.601 5.488 -2.114 -2.303 1.567 H3 GJQ 28 GJQ H5 H5 H 0 1 N N N -17.913 10.983 5.547 -1.077 -0.728 -2.431 H5 GJQ 29 GJQ H6 H6 H 0 1 N N N -17.175 12.539 5.365 -0.355 -1.972 -3.300 H6 GJQ 30 GJQ H8 H8 H 0 1 N N N -21.716 10.375 1.480 2.172 -5.186 -1.068 H8 GJQ 31 GJQ H9 H9 H 0 1 N N N -21.003 9.382 2.706 2.555 -5.016 0.559 H9 GJQ 32 GJQ H11 H11 H 0 1 N N N -18.545 13.148 1.260 0.324 -1.324 1.931 H11 GJQ 33 GJQ H12 H12 H 0 1 N N N -18.900 14.288 -0.291 0.408 0.954 -0.177 H12 GJQ 34 GJQ H13 H13 H 0 1 N N N -19.713 16.417 -1.227 2.083 2.714 -0.575 H13 GJQ 35 GJQ H14 H14 H 0 1 N N N -21.561 17.428 2.498 5.095 0.239 1.155 H14 GJQ 36 GJQ H15 H15 H 0 1 N N N -20.762 15.260 3.458 3.418 -1.518 1.560 H15 GJQ 37 # # 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 GJQ OAW NAU SING N N 1 GJQ CAS CAR DOUB Y N 2 GJQ CAS CAT SING Y N 3 GJQ NAU CAT SING N N 4 GJQ NAU OAV DOUB N N 5 GJQ CAR CAQ SING Y N 6 GJQ CAT CAX DOUB Y N 7 GJQ CAQ CAP SING N N 8 GJQ CAQ CAY DOUB Y N 9 GJQ NAO CAP SING N N 10 GJQ NAO CAM DOUB N N 11 GJQ CAX CAY SING Y N 12 GJQ CL1 CAB SING N N 13 GJQ CAP NAI SING N N 14 GJQ NAN CAM SING N N 15 GJQ CAM NAL SING N N 16 GJQ CAA CAB DOUB Y N 17 GJQ CAA CAH SING Y N 18 GJQ CAB CAD SING Y N 19 GJQ NAI CAH SING N N 20 GJQ NAI CAJ SING N N 21 GJQ CAH CAG DOUB Y N 22 GJQ NAL CAJ DOUB N N 23 GJQ CAJ NAK SING N N 24 GJQ CAD CL2 SING N N 25 GJQ CAD CAF DOUB Y N 26 GJQ CAG CAF SING Y N 27 GJQ CAA H1 SING N N 28 GJQ CAF H2 SING N N 29 GJQ CAG H3 SING N N 30 GJQ NAK H5 SING N N 31 GJQ NAK H6 SING N N 32 GJQ NAN H8 SING N N 33 GJQ NAN H9 SING N N 34 GJQ CAP H11 SING N N 35 GJQ CAR H12 SING N N 36 GJQ CAS H13 SING N N 37 GJQ CAX H14 SING N N 38 GJQ CAY H15 SING N N 39 # # 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 GJQ InChI InChI 1.03 "InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1" GJQ InChIKey InChI 1.03 GMVZOQXAUORTLW-CYBMUJFWSA-N GJQ SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O" GJQ SMILES CACTVS 3.385 "NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O" GJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]" GJQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id GJQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-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 GJQ "Create component" 2018-09-18 EBI GJQ "Initial release" 2019-05-08 RCSB ##