data_U04
# 
_chem_comp.id                                    U04 
_chem_comp.name                                  "({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H28 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         U097410 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        452.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U04 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4UPJ 
_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 
U04 CA   CA   C 0 1 Y N N 0.865  19.562 20.838 0.308  0.643  3.941   CA   U04 1  
U04 CA2  CA2  C 0 1 Y N N 0.052  18.395 21.023 -0.943 1.091  3.494   CA2  U04 2  
U04 CA3  CA3  C 0 1 Y N N 1.836  17.035 20.345 -2.031 0.317  5.430   CA3  U04 3  
U04 CA4  CA4  C 0 1 Y N N 2.355  15.733 20.102 -3.196 0.155  6.169   CA4  U04 4  
U04 CA5  CA5  C 0 1 Y N N 3.678  15.579 19.671 -3.150 -0.462 7.401   CA5  U04 5  
U04 CA6  CA6  C 0 1 Y N N 4.501  16.705 19.467 -1.948 -0.927 7.914   CA6  U04 6  
U04 CA7  CA7  C 0 1 Y N N 4.009  18.001 19.699 -0.782 -0.778 7.197   CA7  U04 7  
U04 CA8  CA8  C 0 1 Y N N 2.667  18.160 20.132 -0.814 -0.153 5.948   CA8  U04 8  
U04 CA9  CA9  C 0 1 Y N N 2.169  19.436 20.391 0.411  0.023  5.156   CA9  U04 9  
U04 CB   CB   C 0 1 N N R 0.389  20.939 21.269 1.534  0.850  3.090   CB   U04 10 
U04 CB1  CB1  C 0 1 Y N N 0.293  21.079 22.776 1.424  0.016  1.840   CB1  U04 11 
U04 CB2  CB2  C 0 1 Y N N 1.270  20.509 23.633 1.319  -1.359 1.934   CB2  U04 12 
U04 CB3  CB3  C 0 1 Y N N 1.152  20.691 25.041 1.218  -2.128 0.789   CB3  U04 13 
U04 CB4  CB4  C 0 1 Y N N 0.081  21.439 25.593 1.221  -1.523 -0.452  CB4  U04 14 
U04 CB5  CB5  C 0 1 Y N N -0.885 22.006 24.715 1.326  -0.142 -0.550  CB5  U04 15 
U04 CB6  CB6  C 0 1 Y N N -0.763 21.812 23.335 1.422  0.627  0.601   CB6  U04 16 
U04 CB7  CB7  C 0 1 N N N -0.850 21.448 20.499 2.777  0.429  3.876   CB7  U04 17 
U04 CB8  CB8  C 0 1 N N N -0.523 21.757 19.064 4.022  0.639  3.012   CB8  U04 18 
U04 CG1  CG1  C 0 1 N N N -1.669 24.118 24.946 0.614  -0.056 -2.818  CG1  U04 19 
U04 CG2  CG2  C 0 1 N N N -2.435 24.815 23.811 0.713  0.534  -4.201  CG2  U04 20 
U04 CG3  CG3  C 0 1 N N N -4.617 24.568 22.642 -0.227 0.138  -6.414  CG3  U04 21 
U04 CG4  CG4  C 0 1 N N N -6.391 23.202 21.568 -1.104 -0.168 -8.653  CG4  U04 22 
U04 CG5  CG5  C 0 1 N N N -5.439 22.189 20.933 -2.073 -1.102 -9.380  CG5  U04 23 
U04 CG6  CG6  C 0 1 N N N -7.644 22.419 21.950 -1.605 1.272  -8.763  CG6  U04 24 
U04 CG7  CG7  C 0 1 N N N -6.807 24.218 20.474 0.282  -0.276 -9.289  CG7  U04 25 
U04 NB5  NB5  N 0 1 N N N -1.947 22.833 25.094 1.330  0.472  -1.807  NB5  U04 26 
U04 NG2  NG2  N 0 1 N N N -3.836 24.345 23.713 -0.154 -0.213 -5.115  NG2  U04 27 
U04 OA2  OA2  O 0 1 N N N -1.096 18.502 21.372 -1.023 1.642  2.410   OA2  U04 28 
U04 OA3  OA3  O 0 1 Y N N 0.503  17.137 20.783 -2.059 0.920  4.222   OA3  U04 29 
U04 OA9  OA9  O 0 1 N N N 2.904  20.579 20.195 1.606  -0.414 5.615   OA9  U04 30 
U04 OG1  OG1  O 0 1 N N N -0.874 24.705 25.624 -0.109 -1.008 -2.616  OG1  U04 31 
U04 OG3  OG3  O 0 1 N N N -4.373 25.307 21.719 0.425  1.076  -6.827  OG3  U04 32 
U04 OG4  OG4  O 0 1 N N N -5.806 23.858 22.721 -1.025 -0.548 -7.253  OG4  U04 33 
U04 HA4  HA4  H 0 1 N N N 1.727  14.837 20.248 -4.137 0.513  5.779   HA4  U04 34 
U04 HA5  HA5  H 0 1 N N N 4.074  14.565 19.491 -4.058 -0.584 7.972   HA5  U04 35 
U04 HA6  HA6  H 0 1 N N N 5.540  16.570 19.122 -1.927 -1.410 8.880   HA6  U04 36 
U04 HA7  HA7  H 0 1 N N N 4.662  18.875 19.544 0.152  -1.141 7.598   HA7  U04 37 
U04 HB   HB   H 0 1 N N N 1.194  21.645 20.960 1.615  1.902  2.819   HB   U04 38 
U04 HB2  HB2  H 0 1 N N N 2.109  19.932 23.210 1.316  -1.834 2.904   HB2  U04 39 
U04 HB3  HB3  H 0 1 N N N 1.902  20.245 25.715 1.136  -3.202 0.866   HB3  U04 40 
U04 HB4  HB4  H 0 1 N N N 0.000  21.577 26.684 1.143  -2.124 -1.346  HB4  U04 41 
U04 HB6  HB6  H 0 1 N N N -1.523 22.250 22.666 1.504  1.701  0.528   HB6  U04 42 
U04 HB71 1HB7 H 0 0 N N N -1.700 20.731 20.577 2.697  -0.623 4.147   HB71 U04 43 
U04 HB72 2HB7 H 0 0 N N N -1.314 22.324 21.008 2.857  1.032  4.780   HB72 U04 44 
U04 HB81 1HB8 H 0 0 N N N -1.417 22.124 18.508 4.908  0.339  3.572   HB81 U04 45 
U04 HB82 2HB8 H 0 0 N N N 0.327  22.473 18.985 3.943  0.036  2.107   HB82 U04 46 
U04 HB83 3HB8 H 0 0 N N N -0.059 20.880 18.554 4.103  1.692  2.741   HB83 U04 47 
U04 HG21 1HG2 H 0 0 N N N -2.387 25.924 23.913 0.399  1.577  -4.174  HG21 U04 48 
U04 HG22 2HG2 H 0 0 N N N -1.902 24.704 22.837 1.744  0.474  -4.549  HG22 U04 49 
U04 HG51 1HG5 H 0 0 N N N -4.523 22.761 20.653 -2.132 -0.818 -10.431 HG51 U04 50 
U04 HG52 2HG5 H 0 0 N N N -5.231 21.306 21.581 -1.716 -2.129 -9.302  HG52 U04 51 
U04 HG53 3HG5 H 0 0 N N N -5.889 21.627 20.081 -3.061 -1.026 -8.927  HG53 U04 52 
U04 HG61 1HG6 H 0 0 N N N -8.338 23.158 22.413 -2.594 1.349  -8.309  HG61 U04 53 
U04 HG62 2HG6 H 0 0 N N N -8.094 21.857 21.098 -0.915 1.938  -8.244  HG62 U04 54 
U04 HG63 3HG6 H 0 0 N N N -7.436 21.536 22.598 -1.665 1.557  -9.813  HG63 U04 55 
U04 HG71 1HG7 H 0 0 N N N -7.501 24.957 20.937 0.639  -1.303 -9.211  HG71 U04 56 
U04 HG72 2HG7 H 0 0 N N N -5.932 24.699 19.977 0.223  0.008  -10.340 HG72 U04 57 
U04 HG73 3HG7 H 0 0 N N N -7.239 23.727 19.570 0.972  0.389  -8.771  HG73 U04 58 
U04 HN5  HN5  H 0 1 N N N -2.851 22.523 25.449 1.848  1.280  -1.950  HN5  U04 59 
U04 HN2  HN2  H 0 1 N N N -4.305 23.819 24.450 -0.676 -0.961 -4.785  HN2  U04 60 
U04 HO9  HO9  H 0 1 N N N 3.798  20.492 19.888 1.444  -0.814 6.480   HO9  U04 61 
# 
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 
U04 CA  CA2  SING Y N 1  
U04 CA  CA9  DOUB Y N 2  
U04 CA  CB   SING N N 3  
U04 CA2 OA2  DOUB N N 4  
U04 CA2 OA3  SING Y N 5  
U04 CA3 CA4  DOUB Y N 6  
U04 CA3 CA8  SING Y N 7  
U04 CA3 OA3  SING Y N 8  
U04 CA4 CA5  SING Y N 9  
U04 CA4 HA4  SING N N 10 
U04 CA5 CA6  DOUB Y N 11 
U04 CA5 HA5  SING N N 12 
U04 CA6 CA7  SING Y N 13 
U04 CA6 HA6  SING N N 14 
U04 CA7 CA8  DOUB Y N 15 
U04 CA7 HA7  SING N N 16 
U04 CA8 CA9  SING Y N 17 
U04 CA9 OA9  SING N N 18 
U04 CB  CB1  SING N N 19 
U04 CB  CB7  SING N N 20 
U04 CB  HB   SING N N 21 
U04 CB1 CB2  DOUB Y N 22 
U04 CB1 CB6  SING Y N 23 
U04 CB2 CB3  SING Y N 24 
U04 CB2 HB2  SING N N 25 
U04 CB3 CB4  DOUB Y N 26 
U04 CB3 HB3  SING N N 27 
U04 CB4 CB5  SING Y N 28 
U04 CB4 HB4  SING N N 29 
U04 CB5 CB6  DOUB Y N 30 
U04 CB5 NB5  SING N N 31 
U04 CB6 HB6  SING N N 32 
U04 CB7 CB8  SING N N 33 
U04 CB7 HB71 SING N N 34 
U04 CB7 HB72 SING N N 35 
U04 CB8 HB81 SING N N 36 
U04 CB8 HB82 SING N N 37 
U04 CB8 HB83 SING N N 38 
U04 CG1 CG2  SING N N 39 
U04 CG1 NB5  SING N N 40 
U04 CG1 OG1  DOUB N N 41 
U04 CG2 NG2  SING N N 42 
U04 CG2 HG21 SING N N 43 
U04 CG2 HG22 SING N N 44 
U04 CG3 NG2  SING N N 45 
U04 CG3 OG3  DOUB N N 46 
U04 CG3 OG4  SING N N 47 
U04 CG4 CG5  SING N N 48 
U04 CG4 CG6  SING N N 49 
U04 CG4 CG7  SING N N 50 
U04 CG4 OG4  SING N N 51 
U04 CG5 HG51 SING N N 52 
U04 CG5 HG52 SING N N 53 
U04 CG5 HG53 SING N N 54 
U04 CG6 HG61 SING N N 55 
U04 CG6 HG62 SING N N 56 
U04 CG6 HG63 SING N N 57 
U04 CG7 HG71 SING N N 58 
U04 CG7 HG72 SING N N 59 
U04 CG7 HG73 SING N N 60 
U04 NB5 HN5  SING N N 61 
U04 NG2 HN2  SING N N 62 
U04 OA9 HO9  SING N N 63 
# 
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 
U04 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC                                                                                                                              
U04 InChI            InChI                1.02b InChI=1/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1/f/h26-27H 
U04 InChIKey         InChI                1.02b QUQQVMVIWCUYFV-IZTXCSDSDM                                                                                                                                                                
U04 SMILES_CANONICAL CACTVS               3.341 CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O                                                                                                                           
U04 SMILES           CACTVS               3.341 CC[CH](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O                                                                                                                             
U04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O                                                                                                                           
U04 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O                                                                                                                                
# 
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 
U04 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate" 
U04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[2-[[3-[(1S)-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]phenyl]amino]-2-oxo-ethyl]carbamate" 
# 
