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 
# 
