data_G1Y # _chem_comp.id G1Y _chem_comp.name "N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-02 _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 317.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1Y _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 6DAK _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 G1Y O01 O1 O 0 1 N N N -12.029 23.110 3.297 -3.946 0.688 2.063 O01 G1Y 1 G1Y C02 C1 C 0 1 N N N -11.714 23.935 4.095 -3.629 0.329 0.946 C02 G1Y 2 G1Y C03 C2 C 0 1 Y N N -12.673 24.426 5.160 -4.545 -0.521 0.155 C03 G1Y 3 G1Y C04 C3 C 0 1 Y N N -12.463 25.811 5.759 -4.181 -0.940 -1.125 C04 G1Y 4 G1Y C05 C4 C 0 1 Y N N -13.418 26.323 6.829 -5.041 -1.733 -1.858 C05 G1Y 5 G1Y C06 C5 C 0 1 Y N N -14.574 25.441 7.289 -6.260 -2.113 -1.326 C06 G1Y 6 G1Y C07 C6 C 0 1 Y N N -14.779 24.057 6.677 -6.626 -1.701 -0.056 C07 G1Y 7 G1Y C08 C7 C 0 1 Y N N -13.827 23.543 5.609 -5.773 -0.913 0.689 C08 G1Y 8 G1Y N09 N1 N 0 1 N N N -10.398 24.511 4.104 -2.445 0.710 0.426 N09 G1Y 9 G1Y C10 C8 C 0 1 N N N -9.444 24.039 3.137 -1.541 1.557 1.207 C10 G1Y 10 G1Y C11 C9 C 0 1 Y N N -9.612 24.915 1.917 -0.296 1.837 0.404 C11 G1Y 11 G1Y C12 C10 C 0 1 Y N N -8.800 26.188 1.792 -0.244 2.943 -0.425 C12 G1Y 12 G1Y C13 C11 C 0 1 Y N N -8.951 27.085 0.578 0.895 3.206 -1.164 C13 G1Y 13 G1Y C14 C12 C 0 1 Y N N -9.924 26.704 -0.525 1.986 2.365 -1.079 C14 G1Y 14 G1Y C15 C13 C 0 1 Y N N -10.727 25.438 -0.354 1.939 1.249 -0.245 C15 G1Y 15 G1Y C16 C14 C 0 1 Y N N -11.762 25.050 -1.366 3.109 0.342 -0.149 C16 G1Y 16 G1Y C17 C15 C 0 1 Y N N -12.447 25.931 -2.192 4.317 0.528 -0.739 C17 G1Y 17 G1Y N18 N2 N 0 1 Y N N -13.293 25.189 -2.900 5.096 -0.544 -0.389 N18 G1Y 18 G1Y C19 C16 C 0 1 N N N -14.348 25.262 -3.967 6.441 -1.101 -0.590 C19 G1Y 19 G1Y C20 C17 C 0 1 N N N -14.768 23.862 -4.311 6.623 -2.156 0.522 C20 G1Y 20 G1Y C21 C18 C 0 1 N N N -14.127 22.983 -3.310 5.160 -2.556 0.820 C21 G1Y 21 G1Y C22 C19 C 0 1 Y N N -13.159 23.854 -2.506 4.350 -1.345 0.399 C22 G1Y 22 G1Y N23 N3 N 0 1 Y N N -12.206 23.784 -1.555 3.164 -0.812 0.544 N23 G1Y 23 G1Y C24 C20 C 0 1 Y N N -10.602 24.534 0.851 0.791 0.992 0.502 C24 G1Y 24 G1Y H1 H1 H 0 1 N N N -11.641 26.427 5.426 -3.230 -0.644 -1.543 H1 G1Y 25 G1Y H2 H2 H 0 1 N N N -13.278 27.304 7.259 -4.761 -2.058 -2.849 H2 G1Y 26 G1Y H3 H3 H 0 1 N N N -15.251 25.797 8.051 -6.929 -2.733 -1.903 H3 G1Y 27 G1Y H4 H4 H 0 1 N N N -15.604 23.441 7.004 -7.579 -2.000 0.353 H4 G1Y 28 G1Y H5 H5 H 0 1 N N N -13.968 22.564 5.175 -6.058 -0.596 1.681 H5 G1Y 29 G1Y H6 H6 H 0 1 N N N -10.152 25.221 4.764 -2.193 0.423 -0.466 H6 G1Y 30 G1Y H7 H7 H 0 1 N N N -9.647 22.988 2.883 -2.038 2.497 1.445 H7 G1Y 31 G1Y H8 H8 H 0 1 N N N -8.422 24.130 3.534 -1.270 1.045 2.130 H8 G1Y 32 G1Y H9 H9 H 0 1 N N N -8.107 26.459 2.575 -1.096 3.603 -0.496 H9 G1Y 33 G1Y H10 H10 H 0 1 N N N -8.369 27.991 0.498 0.930 4.071 -1.810 H10 G1Y 34 G1Y H11 H11 H 0 1 N N N -10.037 27.320 -1.405 2.873 2.569 -1.660 H11 G1Y 35 G1Y H12 H12 H 0 1 N N N -12.319 27.002 -2.248 4.608 1.360 -1.363 H12 G1Y 36 G1Y H13 H13 H 0 1 N N N -13.940 25.758 -4.860 6.512 -1.572 -1.571 H13 G1Y 37 G1Y H14 H14 H 0 1 N N N -15.863 23.768 -4.256 7.195 -3.010 0.160 H14 G1Y 38 G1Y H15 H15 H 0 1 N N N -14.888 22.550 -2.644 4.876 -3.428 0.231 H15 G1Y 39 G1Y H17 H17 H 0 1 N N N -11.205 23.643 0.943 0.749 0.129 1.149 H17 G1Y 40 G1Y H18 H18 H 0 1 N N N -15.214 25.830 -3.596 7.193 -0.317 -0.495 H18 G1Y 41 G1Y H19 H19 H 0 1 N N N -14.427 23.599 -5.323 7.094 -1.717 1.402 H19 G1Y 42 G1Y H20 H20 H 0 1 N N N -13.578 22.174 -3.814 5.028 -2.752 1.884 H20 G1Y 43 # 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 G1Y C20 C19 SING N N 1 G1Y C20 C21 SING N N 2 G1Y C19 N18 SING N N 3 G1Y C21 C22 SING N N 4 G1Y N18 C22 SING Y N 5 G1Y N18 C17 SING Y N 6 G1Y C22 N23 DOUB Y N 7 G1Y C17 C16 DOUB Y N 8 G1Y N23 C16 SING Y N 9 G1Y C16 C15 SING N N 10 G1Y C14 C15 DOUB Y N 11 G1Y C14 C13 SING Y N 12 G1Y C15 C24 SING Y N 13 G1Y C13 C12 DOUB Y N 14 G1Y C24 C11 DOUB Y N 15 G1Y C12 C11 SING Y N 16 G1Y C11 C10 SING N N 17 G1Y C10 N09 SING N N 18 G1Y O01 C02 DOUB N N 19 G1Y C02 N09 SING N N 20 G1Y C02 C03 SING N N 21 G1Y C03 C08 DOUB Y N 22 G1Y C03 C04 SING Y N 23 G1Y C08 C07 SING Y N 24 G1Y C04 C05 DOUB Y N 25 G1Y C07 C06 DOUB Y N 26 G1Y C05 C06 SING Y N 27 G1Y C04 H1 SING N N 28 G1Y C05 H2 SING N N 29 G1Y C06 H3 SING N N 30 G1Y C07 H4 SING N N 31 G1Y C08 H5 SING N N 32 G1Y N09 H6 SING N N 33 G1Y C10 H7 SING N N 34 G1Y C10 H8 SING N N 35 G1Y C12 H9 SING N N 36 G1Y C13 H10 SING N N 37 G1Y C14 H11 SING N N 38 G1Y C17 H12 SING N N 39 G1Y C19 H13 SING N N 40 G1Y C20 H14 SING N N 41 G1Y C21 H15 SING N N 42 G1Y C24 H17 SING N N 43 G1Y C19 H18 SING N N 44 G1Y C20 H19 SING N N 45 G1Y C21 H20 SING N N 46 # 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 G1Y SMILES ACDLabs 12.01 "O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4" G1Y InChI InChI 1.03 "InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24)" G1Y InChIKey InChI 1.03 OHOWMSISBAWFED-UHFFFAOYSA-N G1Y SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4" G1Y SMILES CACTVS 3.385 "O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4" G1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4" G1Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4" # 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 G1Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide" G1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G1Y "Create component" 2018-05-02 RCSB G1Y "Modify formula" 2018-05-02 RCSB G1Y "Modify formula" 2018-05-03 RCSB G1Y "Initial release" 2018-09-05 RCSB #