data_AWV
# 
_chem_comp.id                                    AWV 
_chem_comp.name                                  "3-(azepan-1-ylmethyl)-1~{H}-indole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-28 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        228.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AWV 
_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        5Q1R 
_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 
AWV N1  N1  N 0 1 Y N N 5.930 -4.834  35.804 -2.462 1.928  0.270  N1  AWV 1  
AWV C4  C1  C 0 1 Y N N 5.610 -3.835  34.918 -2.804 0.594  0.299  C4  AWV 2  
AWV C5  C2  C 0 1 Y N N 4.989 -4.444  33.806 -1.787 -0.110 -0.370 C5  AWV 3  
AWV C6  C3  C 0 1 Y N N 4.558 -3.639  32.745 -1.866 -1.499 -0.492 C6  AWV 4  
AWV C7  C4  C 0 1 Y N N 4.952 -5.854  34.056 -0.813 0.896  -0.800 C7  AWV 5  
AWV C8  C5  C 0 1 Y N N 5.527 -6.038  35.282 -1.276 2.089  -0.394 C8  AWV 6  
AWV C10 C6  C 0 1 N N N 4.669 -8.947  31.736 2.510  -0.525 -1.381 C10 AWV 7  
AWV C13 C7  C 0 1 N N N 6.974 -8.720  29.738 3.775  -0.024 1.669  C13 AWV 8  
AWV C15 C8  C 0 1 N N N 6.240 -7.059  31.496 1.877  1.015  0.376  C15 AWV 9  
AWV C1  C9  C 0 1 Y N N 4.744 -2.276  32.819 -2.936 -2.167 0.034  C1  AWV 10 
AWV C2  C10 C 0 1 Y N N 5.360 -1.691  33.929 -3.945 -1.475 0.689  C2  AWV 11 
AWV C3  C11 C 0 1 Y N N 5.802 -2.455  34.990 -3.884 -0.106 0.828  C3  AWV 12 
AWV C9  C12 C 0 1 N N N 4.353 -6.888  33.141 0.463  0.641  -1.561 C9  AWV 13 
AWV N2  N2  N 0 1 N N N 5.347 -7.802  32.448 1.460  0.049  -0.659 N2  AWV 14 
AWV C11 C13 C 0 1 N N N 5.584 -10.115 31.401 3.449  -1.347 -0.471 C11 AWV 15 
AWV C12 C14 C 0 1 N N N 6.229 -10.000 30.020 4.346  -0.403 0.289  C12 AWV 16 
AWV C14 C15 C 0 1 N N N 7.384 -7.899  30.954 2.260  0.240  1.612  C14 AWV 17 
AWV H1  H1  H 0 1 N N N 6.383 -4.705  36.686 -2.985 2.646  0.658  H1  AWV 18 
AWV H2  H2  H 0 1 N N N 4.086 -4.081  31.880 -1.084 -2.044 -1.001 H2  AWV 19 
AWV H3  H3  H 0 1 N N N 5.647 -6.994  35.770 -0.782 3.035  -0.560 H3  AWV 20 
AWV H4  H4  H 0 1 N N N 4.244 -8.564  30.797 2.097  -1.180 -2.149 H4  AWV 21 
AWV H5  H5  H 0 1 N N N 3.859 -9.320  32.380 3.085  0.266  -1.862 H5  AWV 22 
AWV H6  H6  H 0 1 N N N 7.888 -8.979  29.184 3.967  -0.838 2.368  H6  AWV 23 
AWV H7  H7  H 0 1 N N N 6.330 -8.089  29.108 4.278  0.875  2.027  H7  AWV 24 
AWV H8  H8  H 0 1 N N N 6.665 -6.192  32.023 2.734  1.588  0.021  H8  AWV 25 
AWV H9  H9  H 0 1 N N N 5.632 -6.711  30.648 1.052  1.689  0.604  H9  AWV 26 
AWV H10 H10 H 0 1 N N N 4.408 -1.649  32.006 -2.997 -3.241 -0.062 H10 AWV 27 
AWV H11 H11 H 0 1 N N N 5.493 -0.620  33.957 -4.785 -2.017 1.099  H11 AWV 28 
AWV H12 H12 H 0 1 N N N 6.280 -2.001  35.846 -4.672 0.422  1.344  H12 AWV 29 
AWV H13 H13 H 0 1 N N N 3.779 -6.361  32.365 0.264  -0.045 -2.384 H13 AWV 30 
AWV H14 H14 H 0 1 N N N 3.674 -7.516  33.737 0.844  1.582  -1.956 H14 AWV 31 
AWV H16 H16 H 0 1 N N N 4.993 -11.042 31.434 2.856  -1.931 0.232  H16 AWV 32 
AWV H17 H17 H 0 1 N N N 6.382 -10.161 32.157 4.056  -2.016 -1.082 H17 AWV 33 
AWV H18 H18 H 0 1 N N N 5.432 -10.097 29.268 4.480  0.506  -0.299 H18 AWV 34 
AWV H19 H19 H 0 1 N N N 6.939 -10.833 29.911 5.319  -0.876 0.428  H19 AWV 35 
AWV H20 H20 H 0 1 N N N 7.725 -8.584  31.744 1.733  -0.714 1.611  H20 AWV 36 
AWV H21 H21 H 0 1 N N N 8.209 -7.230  30.667 1.965  0.808  2.494  H21 AWV 37 
# 
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 
AWV C13 C12 SING N N 1  
AWV C13 C14 SING N N 2  
AWV C12 C11 SING N N 3  
AWV C14 C15 SING N N 4  
AWV C11 C10 SING N N 5  
AWV C15 N2  SING N N 6  
AWV C10 N2  SING N N 7  
AWV N2  C9  SING N N 8  
AWV C6  C1  DOUB Y N 9  
AWV C6  C5  SING Y N 10 
AWV C1  C2  SING Y N 11 
AWV C9  C7  SING N N 12 
AWV C5  C7  SING Y N 13 
AWV C5  C4  DOUB Y N 14 
AWV C2  C3  DOUB Y N 15 
AWV C7  C8  DOUB Y N 16 
AWV C4  C3  SING Y N 17 
AWV C4  N1  SING Y N 18 
AWV C8  N1  SING Y N 19 
AWV N1  H1  SING N N 20 
AWV C6  H2  SING N N 21 
AWV C8  H3  SING N N 22 
AWV C10 H4  SING N N 23 
AWV C10 H5  SING N N 24 
AWV C13 H6  SING N N 25 
AWV C13 H7  SING N N 26 
AWV C15 H8  SING N N 27 
AWV C15 H9  SING N N 28 
AWV C1  H10 SING N N 29 
AWV C2  H11 SING N N 30 
AWV C3  H12 SING N N 31 
AWV C9  H13 SING N N 32 
AWV C9  H14 SING N N 33 
AWV C11 H16 SING N N 34 
AWV C11 H17 SING N N 35 
AWV C12 H18 SING N N 36 
AWV C12 H19 SING N N 37 
AWV C14 H20 SING N N 38 
AWV C14 H21 SING N N 39 
# 
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 
AWV InChI            InChI                1.03  "InChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2" 
AWV InChIKey         InChI                1.03  PDUPXVBNXBQTQH-UHFFFAOYSA-N                                                                              
AWV SMILES_CANONICAL CACTVS               3.385 "C1CCCN(CC1)Cc2c[nH]c3ccccc23"                                                                           
AWV SMILES           CACTVS               3.385 "C1CCCN(CC1)Cc2c[nH]c3ccccc23"                                                                           
AWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)CN3CCCCCC3"                                                                         
AWV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)CN3CCCCCC3"                                                                         
# 
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 
AWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(azepan-1-ylmethyl)-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AWV "Create component" 2017-07-28 RCSB 
AWV "Initial release"  2018-08-08 RCSB 
# 
