data_QFM # _chem_comp.id QFM _chem_comp.name "2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-22 _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 226.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QFM _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 6UPT _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 QFM C4 C1 C 0 1 N N N 35.575 22.447 107.098 4.211 -0.142 -1.204 C4 QFM 1 QFM C5 C2 C 0 1 N N N 35.194 23.192 105.818 4.806 0.030 0.207 C5 QFM 2 QFM C6 C3 C 0 1 Y N N 34.739 18.190 106.719 -2.103 1.752 -0.435 C6 QFM 3 QFM N1 N1 N 0 1 N N N 34.041 22.419 105.387 3.620 0.268 1.048 N1 QFM 4 QFM C7 C4 C 0 1 Y N N 35.713 17.199 106.800 -3.450 1.913 -0.168 C7 QFM 5 QFM C8 C5 C 0 1 Y N N 35.509 16.086 107.599 -4.228 0.817 0.154 C8 QFM 6 QFM C9 C6 C 0 1 Y N N 34.314 15.944 108.293 -3.659 -0.442 0.208 C9 QFM 7 QFM CL CL1 CL 0 0 N N N 31.811 16.665 108.967 -1.597 -2.185 0.008 CL QFM 8 QFM C C7 C 0 1 Y N N 33.341 16.938 108.188 -2.311 -0.604 -0.060 C QFM 9 QFM C1 C8 C 0 1 Y N N 33.534 18.091 107.430 -1.534 0.494 -0.381 C1 QFM 10 QFM C2 C9 C 0 1 N N N 32.530 19.222 107.405 -0.066 0.318 -0.673 C2 QFM 11 QFM S S1 S 0 1 N N N 32.455 20.251 105.891 0.878 0.480 0.863 S QFM 12 QFM C3 C10 C 0 1 N N N 33.755 21.376 106.178 2.511 0.238 0.247 C3 QFM 13 QFM N N2 N 0 1 N N N 34.598 21.337 107.173 2.764 0.017 -1.003 N QFM 14 QFM H1 H1 H 0 1 N N N 36.602 22.059 107.033 4.590 0.628 -1.875 H1 QFM 15 QFM H2 H2 H 0 1 N N N 36.004 23.160 105.074 5.323 -0.877 0.520 H2 QFM 16 QFM H3 H3 H 0 1 N N N 34.915 19.054 106.095 -1.497 2.609 -0.690 H3 QFM 17 QFM H4 H4 H 0 1 N N N 33.508 22.646 104.572 3.624 0.419 2.006 H4 QFM 18 QFM H5 H5 H 0 1 N N N 36.630 17.298 106.238 -3.895 2.897 -0.210 H5 QFM 19 QFM H6 H6 H 0 1 N N N 36.277 15.331 107.682 -5.280 0.943 0.363 H6 QFM 20 QFM H7 H7 H 0 1 N N N 34.140 15.073 108.907 -4.267 -1.299 0.459 H7 QFM 21 QFM H8 H8 H 0 1 N N N 32.765 19.890 108.247 0.104 -0.670 -1.101 H8 QFM 22 QFM H9 H9 H 0 1 N N N 31.533 18.781 107.554 0.258 1.082 -1.380 H9 QFM 23 QFM H11 H11 H 0 1 N N N 35.486 23.106 107.975 4.435 -1.134 -1.597 H11 QFM 24 QFM H12 H12 H 0 1 N N N 34.926 24.239 106.023 5.480 0.886 0.239 H12 QFM 25 # # 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 QFM N1 C5 SING N N 1 QFM N1 C3 SING N N 2 QFM C5 C4 SING N N 3 QFM S C3 SING N N 4 QFM S C2 SING N N 5 QFM C3 N DOUB N N 6 QFM C6 C7 DOUB Y N 7 QFM C6 C1 SING Y N 8 QFM C7 C8 SING Y N 9 QFM C4 N SING N N 10 QFM C2 C1 SING N N 11 QFM C1 C DOUB Y N 12 QFM C8 C9 DOUB Y N 13 QFM C C9 SING Y N 14 QFM C CL SING N N 15 QFM C4 H1 SING N N 16 QFM C5 H2 SING N N 17 QFM C6 H3 SING N N 18 QFM N1 H4 SING N N 19 QFM C7 H5 SING N N 20 QFM C8 H6 SING N N 21 QFM C9 H7 SING N N 22 QFM C2 H8 SING N N 23 QFM C2 H9 SING N N 24 QFM C4 H11 SING N N 25 QFM C5 H12 SING N N 26 # # 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 QFM SMILES ACDLabs 12.01 "C1N=C(NC1)SCc2ccccc2Cl" QFM InChI InChI 1.03 "InChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)" QFM InChIKey InChI 1.03 MRKZZXDCOQKXGF-UHFFFAOYSA-N QFM SMILES_CANONICAL CACTVS 3.385 Clc1ccccc1CSC2=NCCN2 QFM SMILES CACTVS 3.385 Clc1ccccc1CSC2=NCCN2 QFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CSC2=NCCN2)Cl" QFM SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CSC2=NCCN2)Cl" # # 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 QFM "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole" QFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QFM "Create component" 2019-10-22 RCSB QFM "Modify formula" 2019-11-13 RCSB QFM "Initial release" 2019-11-20 RCSB QFM "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QFM _pdbx_chem_comp_synonyms.name "2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##