data_ZZ4 # _chem_comp.id ZZ4 _chem_comp.name "4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 344.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZ4 _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 2WI4 _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 ZZ4 CL1 CL1 CL 0 0 N N N 6.325 11.090 22.665 2.541 -4.433 0.298 CL1 ZZ4 1 ZZ4 C2 C2 C 0 1 Y N N 4.649 11.035 23.306 2.076 -2.761 0.308 C2 ZZ4 2 ZZ4 C1 C1 C 0 1 Y N N 4.020 9.804 23.478 1.035 -2.340 1.120 C1 ZZ4 3 ZZ4 C5 C5 C 0 1 Y N N 2.722 9.720 23.973 0.660 -1.013 1.132 C5 ZZ4 4 ZZ4 C3 C3 C 0 1 Y N N 3.997 12.222 23.625 2.749 -1.853 -0.490 C3 ZZ4 5 ZZ4 C4 C4 C 0 1 Y N N 2.701 12.190 24.122 2.383 -0.521 -0.486 C4 ZZ4 6 ZZ4 CL2 CL2 CL 0 0 N N N 1.847 13.713 24.538 3.229 0.617 -1.487 CL2 ZZ4 7 ZZ4 C6 C6 C 0 1 Y N N 2.032 10.878 24.305 1.330 -0.093 0.326 C6 ZZ4 8 ZZ4 C7 C7 C 0 1 Y N N 0.645 10.805 24.834 0.932 1.332 0.334 C7 ZZ4 9 ZZ4 N1 N1 N 0 1 Y N N -0.391 11.301 24.127 1.845 2.290 0.461 N1 ZZ4 10 ZZ4 C9 C9 C 0 1 Y N N 0.368 10.187 26.152 -0.426 1.701 0.202 C9 ZZ4 11 ZZ4 C10 C10 C 0 1 Y N N -0.947 10.149 26.592 -0.744 3.066 0.217 C10 ZZ4 12 ZZ4 N3 N3 N 0 1 Y N N -1.914 10.666 25.823 0.227 3.949 0.352 N3 ZZ4 13 ZZ4 C8 C8 C 0 1 Y N N -1.650 11.229 24.619 1.492 3.566 0.469 C8 ZZ4 14 ZZ4 N2 N2 N 0 1 N N N -2.674 11.735 23.888 2.473 4.530 0.603 N2 ZZ4 15 ZZ4 N4 N4 N 0 1 N N N 1.403 9.656 26.930 -1.398 0.756 0.064 N4 ZZ4 16 ZZ4 N5 N5 N 0 1 N N N 1.245 8.578 27.522 -2.618 1.114 -0.154 N5 ZZ4 17 ZZ4 C13 C13 C 0 1 Y N N 2.281 8.048 28.300 -3.609 0.173 -0.192 C13 ZZ4 18 ZZ4 C14 C14 C 0 1 Y N N 3.565 8.569 28.194 -4.945 0.565 -0.320 C14 ZZ4 19 ZZ4 C15 C15 C 0 1 Y N N 4.594 8.043 28.967 -5.939 -0.390 -0.358 C15 ZZ4 20 ZZ4 C16 C16 C 0 1 Y N N 4.339 6.995 29.844 -5.618 -1.733 -0.268 C16 ZZ4 21 ZZ4 C11 C11 C 0 1 Y N N 3.055 6.474 29.949 -4.298 -2.128 -0.141 C11 ZZ4 22 ZZ4 C12 C12 C 0 1 Y N N 2.026 7.000 29.177 -3.292 -1.185 -0.108 C12 ZZ4 23 ZZ4 H1 H1 H 0 1 N N N 4.549 8.898 23.222 0.516 -3.052 1.744 H1 ZZ4 24 ZZ4 H3 H3 H 0 1 N N N 4.499 13.168 23.486 3.562 -2.186 -1.118 H3 ZZ4 25 ZZ4 H5 H5 H 0 1 N N N 2.252 8.756 24.099 -0.153 -0.686 1.765 H5 ZZ4 26 ZZ4 H10 H10 H 0 1 N N N -1.189 9.706 27.547 -1.770 3.390 0.118 H10 ZZ4 27 ZZ4 H21N H21N H 0 0 N N N -3.474 11.860 24.475 3.402 4.268 0.689 H21N ZZ4 28 ZZ4 H22N H22N H 0 0 N N N -2.404 12.617 23.502 2.231 5.470 0.611 H22N ZZ4 29 ZZ4 H14 H14 H 0 1 N N N 3.763 9.382 27.511 -5.197 1.613 -0.389 H14 ZZ4 30 ZZ4 H12 H12 H 0 1 N N N 1.028 6.595 29.258 -2.262 -1.496 -0.013 H12 ZZ4 31 ZZ4 H15 H15 H 0 1 N N N 5.592 8.449 28.886 -6.972 -0.088 -0.457 H15 ZZ4 32 ZZ4 H16 H16 H 0 1 N N N 5.139 6.586 30.444 -6.401 -2.476 -0.298 H16 ZZ4 33 ZZ4 H11 H11 H 0 1 N N N 2.857 5.660 30.631 -4.054 -3.178 -0.072 H11 ZZ4 34 # # 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 ZZ4 CL1 C2 SING N N 1 ZZ4 C2 C1 SING Y N 2 ZZ4 C2 C3 DOUB Y N 3 ZZ4 C1 C5 DOUB Y N 4 ZZ4 C5 C6 SING Y N 5 ZZ4 C3 C4 SING Y N 6 ZZ4 C4 CL2 SING N N 7 ZZ4 C4 C6 DOUB Y N 8 ZZ4 C6 C7 SING Y N 9 ZZ4 C7 N1 SING Y N 10 ZZ4 C7 C9 DOUB Y N 11 ZZ4 N1 C8 DOUB Y N 12 ZZ4 C9 C10 SING Y N 13 ZZ4 C9 N4 SING N N 14 ZZ4 C10 N3 DOUB Y N 15 ZZ4 N3 C8 SING Y N 16 ZZ4 C8 N2 SING N N 17 ZZ4 N4 N5 DOUB N N 18 ZZ4 N5 C13 SING N N 19 ZZ4 C13 C14 SING Y N 20 ZZ4 C13 C12 DOUB Y N 21 ZZ4 C14 C15 DOUB Y N 22 ZZ4 C15 C16 SING Y N 23 ZZ4 C16 C11 DOUB Y N 24 ZZ4 C11 C12 SING Y N 25 ZZ4 C1 H1 SING N N 26 ZZ4 C3 H3 SING N N 27 ZZ4 C5 H5 SING N N 28 ZZ4 C10 H10 SING N N 29 ZZ4 N2 H21N SING N N 30 ZZ4 N2 H22N SING N N 31 ZZ4 C14 H14 SING N N 32 ZZ4 C12 H12 SING N N 33 ZZ4 C15 H15 SING N N 34 ZZ4 C16 H16 SING N N 35 ZZ4 C11 H11 SING N N 36 # # 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 ZZ4 SMILES ACDLabs 10.04 "Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N" ZZ4 SMILES_CANONICAL CACTVS 3.352 "Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl" ZZ4 SMILES CACTVS 3.352 "Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl" ZZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl)N" ZZ4 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N" ZZ4 InChI InChI 1.03 "InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+" ZZ4 InChIKey InChI 1.03 UNJMNJFPEVJCQK-GHVJWSGMSA-N # # 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 ZZ4 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2,4-dichlorophenyl)-5-[(E)-phenyldiazenyl]pyrimidin-2-amine" ZZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(2,4-dichlorophenyl)-5-phenyldiazenyl-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 ZZ4 "Create component" 2009-05-08 EBI ZZ4 "Modify aromatic_flag" 2011-06-04 RCSB ZZ4 "Modify descriptor" 2011-06-04 RCSB ZZ4 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZZ4 _pdbx_chem_comp_synonyms.name "4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##