data_U1N
# 
_chem_comp.id                                    U1N 
_chem_comp.name                                  "4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-10 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        328.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
U1N C1   C1   C 0 1 Y N N 34.213 52.656 94.452 -7.850  3.350  3.755  C1   U1N 1  
U1N C2   C2   C 0 1 Y N N 34.197 53.542 95.580 -6.978  3.730  2.735  C2   U1N 2  
U1N C3   C3   C 0 1 Y N N 35.417 54.141 96.002 -5.831  2.978  2.481  C3   U1N 3  
U1N C4   C4   C 0 1 Y N N 36.645 53.867 95.324 -5.569  1.855  3.252  C4   U1N 4  
U1N C5   C5   C 0 1 Y N N 36.646 52.990 94.213 -6.427  1.466  4.269  C5   U1N 5  
U1N C6   C6   C 0 1 Y N N 35.446 52.389 93.779 -7.574  2.218  4.523  C6   U1N 6  
U1N C7   C7   C 0 1 N N N 37.942 54.487 95.758 -4.328  1.043  2.978  C7   U1N 7  
U1N C8   C8   C 0 1 N N N 37.853 55.995 95.948 -3.096  1.500  3.774  C8   U1N 8  
U1N C9   C9   C 0 1 N N R 37.805 56.815 94.643 -1.807  0.727  3.452  C9   U1N 9  
U1N C11  C11  C 0 1 N N N 38.445 58.165 94.944 -1.955  -0.746 3.822  C11  U1N 10 
U1N N12  N12  N 0 1 N N N 38.537 56.139 93.536 -1.458  0.846  2.055  N12  U1N 11 
U1N C13  C13  C 0 1 N N N 38.123 56.543 92.178 -1.317  2.244  1.658  C13  U1N 12 
U1N C14  C14  C 0 1 N N N 36.727 56.010 91.785 -0.980  2.327  0.182  C14  U1N 13 
U1N O15  O15  O 0 1 N N N 35.687 56.553 92.120 -0.341  1.450  -0.395 O15  U1N 14 
U1N C16  C16  C 0 1 Y N N 36.597 54.754 90.925 -1.445  3.516  -0.591 C16  U1N 15 
U1N C17  C17  C 0 1 Y N N 37.571 53.699 90.916 -1.578  4.718  0.066  C17  U1N 16 
U1N C18  C18  C 0 1 Y N N 37.387 52.559 90.094 -2.012  5.829  -0.657 C18  U1N 17 
U1N C19  C19  C 0 1 Y N N 36.239 52.471 89.275 -2.301  5.708  -2.016 C19  U1N 18 
U1N F20  F20  F 0 1 N N N 36.078 51.411 88.504 -2.717  6.775  -2.711 F20  U1N 19 
U1N C21  C21  C 0 1 Y N N 35.261 53.492 89.264 -2.155  4.476  -2.653 C21  U1N 20 
U1N C22  C22  C 0 1 Y N N 35.442 54.629 90.085 -1.721  3.364  -1.930 C22  U1N 21 
U1N C23  C23  C 0 1 N N N 33.014 51.966 93.935 -9.046  4.134  4.020  C23  U1N 22 
U1N N24  N24  N 0 1 N N N 31.743 52.150 94.541 -9.274  5.254  3.227  N24  U1N 23 
U1N O25  O25  O 0 1 N N N 33.039 51.211 92.988 -9.832  3.829  4.934  O25  U1N 24 
U1N H2   H2   H 0 1 N N N 33.274 53.751 96.101 -7.184  4.609  2.130  H2   U1N 25 
U1N H3   H3   H 0 1 N N N 35.415 54.813 96.848 -5.158  3.281  1.684  H3   U1N 26 
U1N H5   H5   H 0 1 N N N 37.570 52.780 93.695 -6.220  0.586  4.873  H5   U1N 27 
U1N H6   H6   H 0 1 N N N 35.459 51.721 92.930 -8.246  1.912  5.320  H6   U1N 28 
U1N H71  1H7  H 0 1 N N N 38.235 54.036 96.717 -4.524  -0.021 3.161  H71  U1N 29 
U1N H72  2H7  H 0 1 N N N 38.678 54.299 94.963 -4.104  1.117  1.905  H72  U1N 30 
U1N H81  1H8  H 0 1 N N N 38.743 56.314 96.510 -3.306  1.420  4.848  H81  U1N 31 
U1N H82  2H8  H 0 1 N N N 36.904 56.187 96.470 -2.938  2.566  3.565  H82  U1N 32 
U1N H9   H9   H 0 1 N N N 36.762 56.925 94.311 -0.968  1.141  4.020  H9   U1N 33 
U1N H111 1H11 H 0 0 N N N 38.599 58.265 96.029 -2.808  -1.202 3.306  H111 U1N 34 
U1N H112 2H11 H 0 0 N N N 39.414 58.234 94.428 -1.054  -1.309 3.558  H112 U1N 35 
U1N H113 3H11 H 0 0 N N N 37.784 58.971 94.592 -2.123  -0.861 4.898  H113 U1N 36 
U1N HN12 HN12 H 0 0 N N N 38.377 55.156 93.622 -0.573  0.363  1.875  HN12 U1N 37 
U1N H131 1H13 H 0 0 N N N 38.858 56.147 91.461 -2.261  2.762  1.850  H131 U1N 38 
U1N H132 2H13 H 0 0 N N N 38.073 57.642 92.162 -0.510  2.698  2.241  H132 U1N 39 
U1N H17  H17  H 0 1 N N N 38.450 53.775 91.540 -1.356  4.824  1.124  H17  U1N 40 
U1N H18  H18  H 0 1 N N N 38.118 51.764 90.094 -2.126  6.789  -0.162 H18  U1N 41 
U1N H21  H21  H 0 1 N N N 34.387 53.405 88.636 -2.380  4.382  -3.712 H21  U1N 42 
U1N H22  H22  H 0 1 N N N 34.700 55.414 90.079 -1.612  2.408  -2.436 H22  U1N 43 
U1N H241 1H24 H 0 0 N N N 31.041 51.612 94.075 -8.610  5.489  2.497  H241 U1N 44 
U1N H242 2H24 H 0 0 N N N 31.573 52.740 95.330 -10.091 5.842  3.362  H242 U1N 45 
# 
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 
U1N C1  C6   SING Y N 1  
U1N C1  C23  SING N N 2  
U1N C1  C2   DOUB Y N 3  
U1N C2  C3   SING Y N 4  
U1N C2  H2   SING N N 5  
U1N C3  C4   DOUB Y N 6  
U1N C3  H3   SING N N 7  
U1N C4  C5   SING Y N 8  
U1N C4  C7   SING N N 9  
U1N C5  C6   DOUB Y N 10 
U1N C5  H5   SING N N 11 
U1N C6  H6   SING N N 12 
U1N C7  C8   SING N N 13 
U1N C7  H71  SING N N 14 
U1N C7  H72  SING N N 15 
U1N C8  C9   SING N N 16 
U1N C8  H81  SING N N 17 
U1N C8  H82  SING N N 18 
U1N C9  N12  SING N N 19 
U1N C9  C11  SING N N 20 
U1N C9  H9   SING N N 21 
U1N C11 H111 SING N N 22 
U1N C11 H112 SING N N 23 
U1N C11 H113 SING N N 24 
U1N N12 C13  SING N N 25 
U1N N12 HN12 SING N N 26 
U1N C13 C14  SING N N 27 
U1N C13 H131 SING N N 28 
U1N C13 H132 SING N N 29 
U1N C14 C16  SING N N 30 
U1N C14 O15  DOUB N N 31 
U1N C16 C22  DOUB Y N 32 
U1N C16 C17  SING Y N 33 
U1N C17 C18  DOUB Y N 34 
U1N C17 H17  SING N N 35 
U1N C18 C19  SING Y N 36 
U1N C18 H18  SING N N 37 
U1N C19 F20  SING N N 38 
U1N C19 C21  DOUB Y N 39 
U1N C21 C22  SING Y N 40 
U1N C21 H21  SING N N 41 
U1N C22 H22  SING N N 42 
U1N C23 O25  DOUB N N 43 
U1N C23 N24  SING N N 44 
U1N N24 H241 SING N N 45 
U1N N24 H242 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 
U1N SMILES           ACDLabs              10.04 "O=C(c1ccc(F)cc1)CNC(C)CCc2ccc(C(=O)N)cc2"                                                                                                   
U1N SMILES_CANONICAL CACTVS               3.341 "C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2"                                                                                               
U1N SMILES           CACTVS               3.341 "C[CH](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2"                                                                                                
U1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F"                                                                                               
U1N SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F"                                                                                                   
U1N InChI            InChI                1.03  "InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1" 
U1N InChIKey         InChI                1.03  OIWWNWQZJJKBTR-CYBMUJFWSA-N                                                                                                                  
# 
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 
U1N "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide"  
U1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3R)-3-[[2-(4-fluorophenyl)-2-oxo-ethyl]amino]butyl]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 
U1N "Create component"  2007-01-10 PDBJ 
U1N "Modify descriptor" 2011-06-04 RCSB 
# 
