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                   2021-03-01
_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  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"  
U04  InChI             InChI                 1.03   "InChI=1S/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"  
U04  InChIKey          InChI                 1.03   QUQQVMVIWCUYFV-KRWDZBQOSA-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U04  "Create component"   1999-07-08  PDBJ  
U04  "Modify descriptor"  2011-06-04  RCSB  
U04  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     U04
_pdbx_chem_comp_synonyms.name        U097410
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
