data_9D4 # _chem_comp.id 9D4 _chem_comp.name "N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2018-01-26 _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 335.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D4 _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 5VI9 _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 9D4 N1 N1 N 0 1 Y N N 5.157 13.192 6.961 0.364 -0.877 0.080 N1 9D4 1 9D4 C4 C1 C 0 1 Y N N 4.342 12.233 6.530 1.013 0.232 0.185 C4 9D4 2 9D4 C5 C2 C 0 1 Y N N 6.467 12.682 7.000 -0.981 -0.819 0.031 C5 9D4 3 9D4 C6 C3 C 0 1 Y N N 7.562 13.435 7.385 -1.905 -1.881 -0.080 C6 9D4 4 9D4 C7 C4 C 0 1 Y N N 8.811 12.855 7.401 -3.242 -1.637 -0.117 C7 9D4 5 9D4 C8 C5 C 0 1 Y N N 9.028 11.494 7.012 -3.729 -0.329 -0.044 C8 9D4 6 9D4 C10 C6 C 0 1 Y N N 6.637 11.332 6.603 -1.471 0.490 0.104 C10 9D4 7 9D4 C13 C7 C 0 1 Y N N 12.823 11.182 7.070 -7.059 1.419 -0.053 C13 9D4 8 9D4 C15 C8 C 0 1 Y N N 10.624 9.491 7.176 -6.099 -1.130 -0.196 C15 9D4 9 9D4 C17 C9 C 0 1 Y N N 1.757 16.926 4.728 6.624 -0.032 1.592 C17 9D4 10 9D4 F F1 F 0 1 N N N 4.097 15.495 2.362 7.424 0.377 -1.924 F 9D4 11 9D4 C C10 C 0 1 Y N N 3.307 15.615 3.429 6.724 0.126 -0.797 C 9D4 12 9D4 C18 C11 C 0 1 Y N N 2.577 16.806 3.603 7.342 0.225 0.438 C18 9D4 13 9D4 C16 C12 C 0 1 Y N N 1.671 15.899 5.679 5.291 -0.386 1.512 C16 9D4 14 9D4 C2 C13 C 0 1 Y N N 2.411 14.710 5.509 4.671 -0.480 0.280 C2 9D4 15 9D4 C1 C14 C 0 1 Y N N 3.235 14.551 4.350 5.385 -0.219 -0.874 C1 9D4 16 9D4 C3 C15 C 0 1 N N N 2.308 13.675 6.607 3.217 -0.868 0.195 C3 9D4 17 9D4 N N2 N 0 1 N N N 2.992 12.395 6.335 2.387 0.338 0.247 N 9D4 18 9D4 S S1 S 0 1 Y N N 5.116 10.632 6.148 -0.101 1.591 0.236 S 9D4 19 9D4 C9 C16 C 0 1 Y N N 7.909 10.739 6.598 -2.839 0.732 0.067 C9 9D4 20 9D4 C11 C17 C 0 1 Y N N 10.392 10.892 7.052 -5.189 -0.075 -0.084 C11 9D4 21 9D4 C14 C18 C 0 1 Y N N 11.953 9.031 7.217 -7.449 -0.850 -0.225 C14 9D4 22 9D4 N2 N3 N 0 1 Y N N 13.050 9.854 7.165 -7.884 0.394 -0.159 N2 9D4 23 9D4 C12 C19 C 0 1 Y N N 11.551 11.739 6.990 -5.694 1.227 -0.012 C12 9D4 24 9D4 H1 H1 H 0 1 N N N 7.438 14.469 7.671 -1.546 -2.898 -0.138 H1 9D4 25 9D4 H2 H2 H 0 1 N N N 9.657 13.447 7.718 -3.934 -2.462 -0.203 H2 9D4 26 9D4 H3 H3 H 0 1 N N N 13.674 11.847 7.055 -7.458 2.421 -0.003 H3 9D4 27 9D4 H4 H4 H 0 1 N N N 9.798 8.798 7.237 -5.750 -2.151 -0.259 H4 9D4 28 9D4 H5 H5 H 0 1 N N N 1.178 17.827 4.868 7.107 0.041 2.555 H5 9D4 29 9D4 H6 H6 H 0 1 N N N 2.649 17.608 2.884 8.383 0.502 0.501 H6 9D4 30 9D4 H7 H7 H 0 1 N N N 1.036 16.019 6.544 4.732 -0.591 2.414 H7 9D4 31 9D4 H8 H8 H 0 1 N N N 3.788 13.638 4.185 4.902 -0.296 -1.837 H8 9D4 32 9D4 H9 H9 H 0 1 N N N 2.743 14.105 7.521 3.036 -1.394 -0.742 H9 9D4 33 9D4 H10 H10 H 0 1 N N N 1.242 13.462 6.774 2.966 -1.519 1.032 H10 9D4 34 9D4 H11 H11 H 0 1 N N N 2.822 12.186 5.372 2.803 1.211 0.324 H11 9D4 35 9D4 H12 H12 H 0 1 N N N 8.031 9.714 6.280 -3.209 1.745 0.124 H12 9D4 36 9D4 H13 H13 H 0 1 N N N 12.120 7.967 7.294 -8.160 -1.658 -0.312 H13 9D4 37 9D4 H14 H14 H 0 1 N N N 11.435 12.807 6.881 -5.024 2.071 0.074 H14 9D4 38 # 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 9D4 F C SING N N 1 9D4 C C18 DOUB Y N 2 9D4 C C1 SING Y N 3 9D4 C18 C17 SING Y N 4 9D4 C1 C2 DOUB Y N 5 9D4 C17 C16 DOUB Y N 6 9D4 C2 C16 SING Y N 7 9D4 C2 C3 SING N N 8 9D4 S C4 SING Y N 9 9D4 S C10 SING Y N 10 9D4 N C4 SING N N 11 9D4 N C3 SING N N 12 9D4 C4 N1 DOUB Y N 13 9D4 C9 C10 DOUB Y N 14 9D4 C9 C8 SING Y N 15 9D4 C10 C5 SING Y N 16 9D4 N1 C5 SING Y N 17 9D4 C12 C11 DOUB Y N 18 9D4 C12 C13 SING Y N 19 9D4 C5 C6 DOUB Y N 20 9D4 C8 C11 SING N N 21 9D4 C8 C7 DOUB Y N 22 9D4 C11 C15 SING Y N 23 9D4 C13 N2 DOUB Y N 24 9D4 N2 C14 SING Y N 25 9D4 C15 C14 DOUB Y N 26 9D4 C6 C7 SING Y N 27 9D4 C6 H1 SING N N 28 9D4 C7 H2 SING N N 29 9D4 C13 H3 SING N N 30 9D4 C15 H4 SING N N 31 9D4 C17 H5 SING N N 32 9D4 C18 H6 SING N N 33 9D4 C16 H7 SING N N 34 9D4 C1 H8 SING N N 35 9D4 C3 H9 SING N N 36 9D4 C3 H10 SING N N 37 9D4 N H11 SING N N 38 9D4 C9 H12 SING N N 39 9D4 C14 H13 SING N N 40 9D4 C12 H14 SING N N 41 # 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 9D4 SMILES ACDLabs 12.01 "n3c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4" 9D4 InChI InChI 1.03 "InChI=1S/C19H14FN3S/c20-16-3-1-2-13(10-16)12-22-19-23-17-5-4-15(11-18(17)24-19)14-6-8-21-9-7-14/h1-11H,12H2,(H,22,23)" 9D4 InChIKey InChI 1.03 KCSSSFZRQGBLKE-UHFFFAOYSA-N 9D4 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1" 9D4 SMILES CACTVS 3.385 "Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1" 9D4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4" 9D4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4" # 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 9D4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine" 9D4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3-fluorophenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-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 9D4 "Create component" 2017-04-20 RCSB 9D4 "Initial release" 2018-01-31 RCSB #