data_FZM # _chem_comp.id FZM _chem_comp.name "2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-01 _chem_comp.pdbx_modified_date 2018-08-31 _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 184.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FZM _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 6D9X _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 FZM C12 C1 C 0 1 Y N N -9.759 24.471 1.919 3.634 -1.184 0.039 C12 FZM 1 FZM C13 C2 C 0 1 Y N N -9.045 26.518 0.876 3.614 1.215 0.027 C13 FZM 2 FZM C14 C3 C 0 1 Y N N -8.945 25.594 1.906 4.313 0.022 0.044 C14 FZM 3 FZM C11 C4 C 0 1 Y N N -10.670 24.281 0.896 2.255 -1.201 0.010 C11 FZM 4 FZM C10 C5 C 0 1 Y N N -9.963 26.330 -0.147 2.234 1.209 0.003 C10 FZM 5 FZM N01 N1 N 0 1 Y N N -12.459 23.836 -1.495 -0.742 1.067 -0.048 N01 FZM 6 FZM C02 C6 C 0 1 Y N N -11.794 24.983 -1.236 0.062 -0.014 -0.033 C02 FZM 7 FZM N03 N2 N 0 1 Y N N -13.245 25.287 -2.922 -2.025 -0.673 -0.069 N03 FZM 8 FZM C04 C7 C 0 1 Y N N -13.328 24.041 -2.530 -1.990 0.676 -0.068 C04 FZM 9 FZM C05 C8 C 0 1 Y N N -12.295 25.938 -2.136 -0.729 -1.117 -0.045 C05 FZM 10 FZM C06 C9 C 0 1 Y N N -10.769 25.201 -0.143 1.545 -0.002 -0.008 C06 FZM 11 FZM C07 C10 C 0 1 N N N -14.099 25.525 -3.952 -3.410 -1.167 -0.097 C07 FZM 12 FZM C08 C11 C 0 1 N N N -14.301 23.359 -3.337 -3.401 1.230 -0.088 C08 FZM 13 FZM C09 C12 C 0 1 N N N -14.789 24.335 -4.251 -4.286 0.032 0.325 C09 FZM 14 FZM H1 H1 H 0 1 N N N -9.682 23.752 2.721 4.185 -2.112 0.053 H1 FZM 15 FZM H2 H2 H 0 1 N N N -8.405 27.388 0.871 4.149 2.153 0.031 H2 FZM 16 FZM H3 H3 H 0 1 N N N -8.231 25.750 2.701 5.393 0.031 0.062 H3 FZM 17 FZM H4 H4 H 0 1 N N N -11.310 23.411 0.904 1.726 -2.143 0.002 H4 FZM 18 FZM H5 H5 H 0 1 N N N -10.050 27.057 -0.941 1.689 2.142 -0.006 H5 FZM 19 FZM H7 H7 H 0 1 N N N -12.001 26.975 -2.206 -0.401 -2.146 -0.038 H7 FZM 20 FZM H8 H8 H 0 1 N N N -13.531 25.855 -4.834 -3.674 -1.491 -1.104 H8 FZM 21 FZM H9 H9 H 0 1 N N N -15.120 22.976 -2.710 -3.502 2.043 0.630 H9 FZM 22 FZM H10 H10 H 0 1 N N N -15.872 24.477 -4.117 -5.229 0.037 -0.221 H10 FZM 23 FZM H6 H6 H 0 1 N N N -14.817 26.307 -3.664 -3.530 -1.991 0.607 H6 FZM 24 FZM H11 H11 H 0 1 N N N -13.833 22.524 -3.880 -3.663 1.572 -1.089 H11 FZM 25 FZM H12 H12 H 0 1 N N N -14.585 24.025 -5.286 -4.459 0.028 1.401 H12 FZM 26 # 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 FZM C09 C07 SING N N 1 FZM C09 C08 SING N N 2 FZM C07 N03 SING N N 3 FZM C08 C04 SING N N 4 FZM N03 C04 SING Y N 5 FZM N03 C05 SING Y N 6 FZM C04 N01 DOUB Y N 7 FZM C05 C02 DOUB Y N 8 FZM N01 C02 SING Y N 9 FZM C02 C06 SING N N 10 FZM C10 C06 DOUB Y N 11 FZM C10 C13 SING Y N 12 FZM C06 C11 SING Y N 13 FZM C13 C14 DOUB Y N 14 FZM C11 C12 DOUB Y N 15 FZM C14 C12 SING Y N 16 FZM C12 H1 SING N N 17 FZM C13 H2 SING N N 18 FZM C14 H3 SING N N 19 FZM C11 H4 SING N N 20 FZM C10 H5 SING N N 21 FZM C05 H7 SING N N 22 FZM C07 H8 SING N N 23 FZM C08 H9 SING N N 24 FZM C09 H10 SING N N 25 FZM C07 H6 SING N N 26 FZM C08 H11 SING N N 27 FZM C09 H12 SING N N 28 # 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 FZM SMILES ACDLabs 12.01 "c1cccc(c1)c2nc3n(c2)CCC3" FZM InChI InChI 1.03 "InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-14-8-4-7-12(14)13-11/h1-3,5-6,9H,4,7-8H2" FZM InChIKey InChI 1.03 PPYLPCSLYXBQRM-UHFFFAOYSA-N FZM SMILES_CANONICAL CACTVS 3.385 "C1Cn2cc(nc2C1)c3ccccc3" FZM SMILES CACTVS 3.385 "C1Cn2cc(nc2C1)c3ccccc3" FZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cn3c(n2)CCC3" FZM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cn3c(n2)CCC3" # 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 FZM "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole" FZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenyl-6,7-dihydro-5~{H}-pyrrolo[1,2-a]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 FZM "Create component" 2018-05-01 RCSB FZM "Modify formula" 2018-05-02 RCSB FZM "Modify formula" 2018-05-03 RCSB FZM "Initial release" 2018-09-05 RCSB #