data_JZM # _chem_comp.id JZM _chem_comp.name "5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 302.782 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZM _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 3KFY _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 JZM C1 C1 C 0 1 Y N N 1.624 -4.272 -10.472 2.901 1.291 0.011 C1 JZM 1 JZM C2 C2 C 0 1 Y N N 2.425 -2.971 -10.605 2.177 0.075 0.030 C2 JZM 2 JZM C3 C3 C 0 1 Y N N 3.648 -3.071 -11.482 2.900 -1.139 -0.018 C3 JZM 3 JZM N4 N4 N 0 1 Y N N 3.990 -4.258 -12.017 4.223 -1.082 -0.079 N4 JZM 4 JZM C5 C5 C 0 1 Y N N 3.226 -5.432 -11.856 4.866 0.082 -0.094 C5 JZM 5 JZM N6 N6 N 0 1 Y N N 1.982 -5.322 -11.061 4.241 1.243 -0.052 N6 JZM 6 JZM N7 N7 N 0 1 N N N 4.547 -1.880 -11.677 2.245 -2.353 -0.002 N7 JZM 7 JZM C8 C8 C 0 1 Y N N 0.507 -4.427 -9.717 2.208 2.507 0.063 C8 JZM 8 JZM C9 C9 C 0 1 Y N N 0.020 -3.178 -8.889 0.844 2.511 0.132 C9 JZM 9 JZM C12 C12 C 0 1 Y N N 0.762 -1.897 -8.997 0.123 1.325 0.151 C12 JZM 10 JZM C13 C13 C 0 1 Y N N 2.004 -1.732 -9.865 0.772 0.103 0.095 C13 JZM 11 JZM N14 N14 N 0 1 N N N 3.567 -6.562 -12.383 6.248 0.075 -0.158 N14 JZM 12 JZM S20 S20 S 0 1 N N N 2.812 -0.091 -9.847 -0.150 -1.398 0.119 S20 JZM 13 JZM C22 C22 C 0 1 Y N N 2.420 0.468 -11.567 -1.820 -0.839 0.052 C22 JZM 14 JZM C23 C23 C 0 1 Y N N 2.017 -0.244 -12.784 -2.427 -0.607 -1.176 C23 JZM 15 JZM C24 C24 C 0 1 Y N N 1.749 0.221 -14.109 -3.736 -0.169 -1.225 C24 JZM 16 JZM C25 C25 C 0 1 Y N N 1.869 1.621 -14.352 -4.442 0.040 -0.053 C25 JZM 17 JZM CL25 CL25 CL 0 0 N N N 1.519 2.262 -15.991 -6.087 0.591 -0.120 CL25 JZM 18 JZM C26 C26 C 0 1 Y N N 2.255 2.457 -13.275 -3.839 -0.190 1.171 C26 JZM 19 JZM C27 C27 C 0 1 Y N N 2.507 1.868 -11.961 -2.533 -0.634 1.227 C27 JZM 20 JZM HN7 HN7 H 0 1 N N N 5.342 -2.148 -12.221 1.459 -2.487 -0.553 HN7 JZM 21 JZM HN7A HN7A H 0 0 N N N 4.045 -1.158 -12.154 2.571 -3.072 0.562 HN7A JZM 22 JZM H8 H8 H 0 1 N N N -0.025 -5.366 -9.685 2.751 3.440 0.049 H8 JZM 23 JZM H9 H9 H 0 1 N N N -0.846 -3.253 -8.248 0.318 3.453 0.172 H9 JZM 24 JZM H12 H12 H 0 1 N N N 0.407 -1.045 -8.436 -0.955 1.355 0.206 H12 JZM 25 JZM HN14 HN14 H 0 0 N N N 4.420 -6.449 -12.892 6.728 -0.768 -0.190 HN14 JZM 26 JZM HN1A HN1A H 0 0 N N N 3.698 -7.241 -11.660 6.737 0.912 -0.171 HN1A JZM 27 JZM H23 H23 H 0 1 N N N 1.902 -1.310 -12.657 -1.877 -0.770 -2.090 H23 JZM 28 JZM H24 H24 H 0 1 N N N 1.466 -0.462 -14.896 -4.209 0.011 -2.179 H24 JZM 29 JZM H26 H26 H 0 1 N N N 2.362 3.521 -13.424 -4.393 -0.025 2.084 H26 JZM 30 JZM H27 H27 H 0 1 N N N 2.795 2.559 -11.183 -2.065 -0.817 2.183 H27 JZM 31 # 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 JZM C1 C2 DOUB Y N 1 JZM C1 N6 SING Y N 2 JZM C1 C8 SING Y N 3 JZM C2 C3 SING Y N 4 JZM C2 C13 SING Y N 5 JZM C3 N4 DOUB Y N 6 JZM C3 N7 SING N N 7 JZM N4 C5 SING Y N 8 JZM C5 N6 DOUB Y N 9 JZM C5 N14 SING N N 10 JZM C8 C9 DOUB Y N 11 JZM C9 C12 SING Y N 12 JZM C12 C13 DOUB Y N 13 JZM C13 S20 SING N N 14 JZM S20 C22 SING N N 15 JZM C22 C23 DOUB Y N 16 JZM C22 C27 SING Y N 17 JZM C23 C24 SING Y N 18 JZM C24 C25 DOUB Y N 19 JZM C25 CL25 SING N N 20 JZM C25 C26 SING Y N 21 JZM C26 C27 DOUB Y N 22 JZM N7 HN7 SING N N 23 JZM N7 HN7A SING N N 24 JZM C8 H8 SING N N 25 JZM C9 H9 SING N N 26 JZM C12 H12 SING N N 27 JZM N14 HN14 SING N N 28 JZM N14 HN1A SING N N 29 JZM C23 H23 SING N N 30 JZM C24 H24 SING N N 31 JZM C26 H26 SING N N 32 JZM C27 H27 SING N N 33 # 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 JZM SMILES ACDLabs 11.02 "Clc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3" JZM SMILES_CANONICAL CACTVS 3.352 "Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1" JZM SMILES CACTVS 3.352 "Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1" JZM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N" JZM SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N" JZM InChI InChI 1.03 "InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)" JZM InChIKey InChI 1.03 AVRPDIOCAAWICH-UHFFFAOYSA-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 JZM "SYSTEMATIC NAME" ACDLabs 11.02 "5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine" JZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-(4-chlorophenyl)sulfanylquinazoline-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 JZM "Create component" 2009-10-29 RCSB JZM "Modify aromatic_flag" 2011-06-04 RCSB JZM "Modify descriptor" 2011-06-04 RCSB #