data_F90 # _chem_comp.id F90 _chem_comp.name "4-chlorobenzyl carbamimidothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-16 _chem_comp.pdbx_modified_date 2011-10-28 _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 200.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F90 _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 3PLD _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 F90 C1 C1 C 0 1 Y N N 1.567 8.917 8.766 -0.176 -0.005 0.550 C1 F90 1 F90 C2 C2 C 0 1 N N N 1.833 7.436 8.710 1.302 -0.008 0.845 C2 F90 2 F90 S3 S3 S 0 1 N N N 1.547 6.858 10.433 2.228 0.007 -0.711 S3 F90 3 F90 C4 C4 C 0 1 N N N 2.074 5.183 10.289 3.876 0.001 -0.087 C4 F90 4 F90 N5 N5 N 0 1 N N N 2.463 4.634 9.189 4.085 -0.011 1.201 N5 F90 5 F90 N6 N6 N 0 1 N N N 1.830 4.526 11.437 4.941 0.009 -0.957 N6 F90 6 F90 C7 C7 C 0 1 Y N N 0.359 9.582 8.559 -0.852 1.194 0.420 C7 F90 7 F90 C8 C8 C 0 1 Y N N 0.297 10.964 8.747 -2.206 1.197 0.144 C8 F90 8 F90 C9 C9 C 0 1 Y N N 1.410 11.702 9.141 -2.885 0.000 -0.003 C9 F90 9 F90 CL10 CL10 CL 0 0 N N N 1.278 13.408 9.327 -4.586 0.003 -0.350 CL10 F90 10 F90 C11 C11 C 0 1 Y N N 2.610 11.075 9.405 -2.207 -1.199 0.127 C11 F90 11 F90 C12 C12 C 0 1 Y N N 2.675 9.689 9.229 -0.853 -1.201 0.403 C12 F90 12 F90 H2 H2 H 0 1 N N N 1.154 6.936 8.004 1.558 0.877 1.428 H2 F90 13 F90 H2A H2A H 0 1 N N N 2.863 7.228 8.386 1.558 -0.903 1.411 H2A F90 14 F90 HN5 HN5 H 0 1 N N N 2.567 3.644 9.281 4.992 -0.014 1.544 HN5 F90 15 F90 HN6 HN6 H 0 1 N N N 1.948 3.534 11.480 4.785 0.018 -1.914 HN6 F90 16 F90 HN6A HN6A H 0 0 N N N 1.530 5.030 12.247 5.848 0.006 -0.613 HN6A F90 17 F90 H7 H7 H 0 1 N N N -0.520 9.033 8.256 -0.322 2.128 0.535 H7 F90 18 F90 H8 H8 H 0 1 N N N -0.640 11.475 8.582 -2.735 2.133 0.043 H8 F90 19 F90 H11 H11 H 0 1 N N N 3.471 11.636 9.737 -2.737 -2.134 0.013 H11 F90 20 F90 H12 H12 H 0 1 N N N 3.602 9.182 9.453 -0.323 -2.137 0.500 H12 F90 21 # 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 F90 C7 C1 DOUB Y N 1 F90 C2 C1 SING N N 2 F90 C1 C12 SING Y N 3 F90 C2 S3 SING N N 4 F90 C2 H2 SING N N 5 F90 C2 H2A SING N N 6 F90 C4 S3 SING N N 7 F90 N5 C4 DOUB N N 8 F90 C4 N6 SING N N 9 F90 N5 HN5 SING N N 10 F90 N6 HN6 SING N N 11 F90 N6 HN6A SING N N 12 F90 C7 C8 SING Y N 13 F90 C7 H7 SING N N 14 F90 C8 C9 DOUB Y N 15 F90 C8 H8 SING N N 16 F90 C9 CL10 SING N N 17 F90 C9 C11 SING Y N 18 F90 C12 C11 DOUB Y N 19 F90 C11 H11 SING N N 20 F90 C12 H12 SING N N 21 # 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 F90 SMILES ACDLabs 12.01 "Clc1ccc(cc1)CSC(=[N@H])N" F90 SMILES_CANONICAL CACTVS 3.370 "NC(=N)SCc1ccc(Cl)cc1" F90 SMILES CACTVS 3.370 "NC(=N)SCc1ccc(Cl)cc1" F90 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/SCc1ccc(cc1)Cl" F90 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CSC(=N)N)Cl" F90 InChI InChI 1.03 "InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)" F90 InChIKey InChI 1.03 YOCWIHYZDHPSHD-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 F90 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chlorobenzyl carbamimidothioate" F90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4-chlorophenyl)methyl carbamimidothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F90 "Create component" 2010-11-16 RCSB F90 "Modify aromatic_flag" 2011-06-04 RCSB F90 "Modify descriptor" 2011-06-04 RCSB #