data_LA3
#

_chem_comp.id                                   LA3
_chem_comp.name                                 "(2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H26 N2 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-28
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       474.505
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LA3
_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       3LJZ
_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
LA3  C1    C1    C  0  1  Y  N  N  45.087  82.455  76.829  -1.893   0.346  -1.617  C1    LA3   1  
LA3  C2    C2    C  0  1  Y  N  N  46.450  83.634  74.778  -1.069   2.328   0.139  C2    LA3   2  
LA3  C3    C3    C  0  1  Y  N  N  45.106  83.838  76.765  -2.745   0.777  -0.602  C3    LA3   3  
LA3  C4    C4    C  0  1  Y  N  N  45.743  81.672  75.895  -0.636   0.904  -1.742  C4    LA3   4  
LA3  C5    C5    C  0  1  Y  N  N  46.429  82.256  74.845  -0.225   1.892  -0.867  C5    LA3   5  
LA3  C6    C6    C  0  1  Y  N  N  45.806  84.416  75.721  -2.325   1.774   0.277  C6    LA3   6  
LA3  C7    C7    C  0  1  Y  N  N  44.399  84.645  77.755  -4.095   0.178  -0.458  C7    LA3   7  
LA3  C8    C8    C  0  1  N  N  N  47.166  81.463  73.806   1.146   2.501  -1.013  C8    LA3   8  
LA3  C9    C9    C  0  1  Y  N  N  43.026  86.096  79.655  -6.617  -0.946  -0.195  C9    LA3   9  
LA3  C10   C10   C  0  1  Y  N  N  44.404  86.026  77.686  -4.948   0.614   0.553  C10   LA3  10  
LA3  C11   C11   C  0  1  Y  N  N  43.694  84.031  78.790  -4.513  -0.818  -1.339  C11   LA3  11  
LA3  C12   C12   C  0  1  Y  N  N  43.000  84.730  79.758  -5.768  -1.375  -1.205  C12   LA3  12  
LA3  C13   C13   C  0  1  Y  N  N  43.706  86.723  78.652  -6.206   0.053   0.685  C13   LA3  13  
LA3  O14   O14   O  0  1  N  N  N  43.597  88.099  78.743  -7.215   0.296   1.571  O14   LA3  14  
LA3  O15   O15   O  0  1  N  N  N  42.406  86.982  80.503  -7.883  -1.329   0.143  O15   LA3  15  
LA3  C16   C16   C  0  1  N  N  N  42.624  88.219  79.803  -8.395  -0.272   0.975  C16   LA3  16  
LA3  C17   C17   C  0  1  N  N  R  46.585  80.091  73.503   2.141   1.732  -0.142  C17   LA3  17  
LA3  C18   C18   C  0  1  N  N  N  45.687  80.205  72.313   2.272   0.321  -0.655  C18   LA3  18  
LA3  C19   C19   C  0  1  N  N  N  47.689  79.159  73.042   3.506   2.423  -0.196  C19   LA3  19  
LA3  C20   C20   C  0  1  N  N  N  48.664  78.909  74.147   3.411   3.774   0.464  C20   LA3  20  
LA3  O21   O21   O  0  1  N  N  N  48.380  78.317  75.179   2.390   4.102   1.031  O21   LA3  21  
LA3  N22   N22   N  0  1  N  N  N  49.909  79.414  73.849   4.461   4.618   0.425  N22   LA3  22  
LA3  O23   O23   O  0  1  N  N  N  50.641  79.593  75.028   4.373   5.888   1.046  O23   LA3  23  
LA3  O24   O24   O  0  1  N  N  N  46.113  80.600  71.229   2.589   0.122  -1.808  O24   LA3  24  
LA3  N25   N25   N  0  1  N  N  N  44.387  79.813  72.533   2.035  -0.719   0.169  N25   LA3  25  
LA3  C26   C26   C  0  1  N  N  S  43.570  79.788  71.331   2.162  -2.091  -0.330  C26   LA3  26  
LA3  C27   C27   C  0  1  Y  N  N  43.279  78.470  70.711   3.580  -2.588  -0.146  C27   LA3  27  
LA3  C28   C28   C  0  1  N  N  R  42.212  80.479  71.374   1.287  -3.048   0.508  C28   LA3  28  
LA3  O29   O29   O  0  1  N  N  N  41.808  80.619  72.714   1.106  -2.543   1.832  O29   LA3  29  
LA3  C30   C30   C  0  1  N  N  N  41.189  79.595  70.658   2.132  -4.340   0.524  C30   LA3  30  
LA3  C31   C31   C  0  1  Y  N  N  42.364  76.187  69.461   5.960  -3.911   0.347  C31   LA3  31  
LA3  C32   C32   C  0  1  Y  N  N  44.159  77.435  70.473   4.790  -1.959  -0.389  C32   LA3  32  
LA3  C33   C33   C  0  1  Y  N  N  41.966  78.374  70.329   3.563  -3.880   0.345  C33   LA3  33  
LA3  C34   C34   C  0  1  Y  N  N  41.491  77.232  69.707   4.755  -4.540   0.590  C34   LA3  34  
LA3  C35   C35   C  0  1  Y  N  N  43.689  76.290  69.843   5.978  -2.618  -0.143  C35   LA3  35  
LA3  H1    H1    H  0  1  N  N  N  44.545  81.974  77.630  -2.213  -0.426  -2.301  H1    LA3  36  
LA3  H2    H2    H  0  1  N  N  N  46.982  84.114  73.970  -0.742   3.100   0.820  H2    LA3  37  
LA3  H4    H4    H  0  1  N  N  N  45.719  80.596  75.987   0.027   0.567  -2.525  H4    LA3  38  
LA3  H6    H6    H  0  1  N  N  N  45.851  85.492  75.641  -2.984   2.115   1.062  H6    LA3  39  
LA3  H8    H8    H  0  1  N  N  N  47.151  82.044  72.872   1.458   2.447  -2.056  H8    LA3  40  
LA3  H8A   H8A   H  0  1  N  N  N  48.194  81.316  74.168   1.116   3.544  -0.696  H8A   LA3  41  
LA3  H10   H10   H  0  1  N  N  N  44.937  86.543  76.902  -4.628   1.389   1.234  H10   LA3  42  
LA3  H11   H11   H  0  1  N  N  N  43.691  82.952  78.837  -3.855  -1.154  -2.126  H11   LA3  43  
LA3  H12   H12   H  0  1  N  N  N  42.467  84.228  80.552  -6.089  -2.150  -1.885  H12   LA3  44  
LA3  H16   H16   H  0  1  N  N  N  42.987  88.966  80.524  -9.056  -0.676   1.743  H16   LA3  45  
LA3  H16A  H16A  H  0  0  N  N  N  41.669  88.541  79.362  -8.917   0.472   0.373  H16A  LA3  46  
LA3  H17   H17   H  0  1  N  N  N  46.074  79.726  74.406   1.784   1.713   0.888  H17   LA3  47  
LA3  H19   H19   H  0  1  N  N  N  47.245  78.202  72.731   4.242   1.813   0.328  H19   LA3  48  
LA3  H19A  H19A  H  0  0  N  N  N  48.217  79.619  72.194   3.809   2.546  -1.235  H19A  LA3  49  
LA3  HN22  HN22  H  0  0  N  N  N  50.241  79.622  72.929   5.278   4.356  -0.028  HN22  LA3  50  
LA3  HO23  HO23  H  0  0  N  N  N  50.174  79.197  75.754   5.175   6.422   0.965  HO23  LA3  51  
LA3  HN25  HN25  H  0  0  N  N  N  44.036  79.568  73.437   1.781  -0.560   1.091  HN25  LA3  52  
LA3  H26   H26   H  0  1  N  N  N  44.291  80.361  70.729   1.876  -2.139  -1.380  H26   LA3  53  
LA3  H28   H28   H  0  1  N  N  N  42.281  81.465  70.891   0.325  -3.217   0.024  H28   LA3  54  
LA3  HO29  HO29  H  0  0  N  N  N  40.962  81.049  72.747   0.563  -3.108   2.398  HO29  LA3  55  
LA3  H30   H30   H  0  1  N  N  N  40.329  79.366  71.304   2.017  -4.854   1.478  H30   LA3  56  
LA3  H30A  H30A  H  0  0  N  N  N  40.796  80.081  69.753   1.838  -4.995  -0.296  H30A  LA3  57  
LA3  H31   H31   H  0  1  N  N  N  42.011  75.292  68.971   6.889  -4.428   0.541  H31   LA3  58  
LA3  H32   H32   H  0  1  N  N  N  45.194  77.513  70.771   4.804  -0.949  -0.772  H32   LA3  59  
LA3  H34   H34   H  0  1  N  N  N  40.453  77.158  69.418   4.743  -5.549   0.973  H34   LA3  60  
LA3  H35   H35   H  0  1  N  N  N  44.366  75.471  69.649   6.919  -2.125  -0.333  H35   LA3  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
LA3  C4   C1    DOUB  Y  N   1  
LA3  C3   C1    SING  Y  N   2  
LA3  C1   H1    SING  N  N   3  
LA3  C2   C5    DOUB  Y  N   4  
LA3  C2   C6    SING  Y  N   5  
LA3  C2   H2    SING  N  N   6  
LA3  C6   C3    DOUB  Y  N   7  
LA3  C3   C7    SING  Y  N   8  
LA3  C5   C4    SING  Y  N   9  
LA3  C4   H4    SING  N  N  10  
LA3  C8   C5    SING  N  N  11  
LA3  C6   H6    SING  N  N  12  
LA3  C10  C7    DOUB  Y  N  13  
LA3  C7   C11   SING  Y  N  14  
LA3  C17  C8    SING  N  N  15  
LA3  C8   H8    SING  N  N  16  
LA3  C8   H8A   SING  N  N  17  
LA3  C13  C9    DOUB  Y  N  18  
LA3  C9   C12   SING  Y  N  19  
LA3  C9   O15   SING  N  N  20  
LA3  C10  C13   SING  Y  N  21  
LA3  C10  H10   SING  N  N  22  
LA3  C11  C12   DOUB  Y  N  23  
LA3  C11  H11   SING  N  N  24  
LA3  C12  H12   SING  N  N  25  
LA3  C13  O14   SING  N  N  26  
LA3  O14  C16   SING  N  N  27  
LA3  C16  O15   SING  N  N  28  
LA3  C16  H16   SING  N  N  29  
LA3  C16  H16A  SING  N  N  30  
LA3  C18  C17   SING  N  N  31  
LA3  C19  C17   SING  N  N  32  
LA3  C17  H17   SING  N  N  33  
LA3  O24  C18   DOUB  N  N  34  
LA3  C18  N25   SING  N  N  35  
LA3  C19  C20   SING  N  N  36  
LA3  C19  H19   SING  N  N  37  
LA3  C19  H19A  SING  N  N  38  
LA3  N22  C20   SING  N  N  39  
LA3  C20  O21   DOUB  N  N  40  
LA3  N22  O23   SING  N  N  41  
LA3  N22  HN22  SING  N  N  42  
LA3  O23  HO23  SING  N  N  43  
LA3  C26  N25   SING  N  N  44  
LA3  N25  HN25  SING  N  N  45  
LA3  C27  C26   SING  N  N  46  
LA3  C26  C28   SING  N  N  47  
LA3  C26  H26   SING  N  N  48  
LA3  C33  C27   DOUB  Y  N  49  
LA3  C32  C27   SING  Y  N  50  
LA3  C30  C28   SING  N  N  51  
LA3  C28  O29   SING  N  N  52  
LA3  C28  H28   SING  N  N  53  
LA3  O29  HO29  SING  N  N  54  
LA3  C33  C30   SING  N  N  55  
LA3  C30  H30   SING  N  N  56  
LA3  C30  H30A  SING  N  N  57  
LA3  C31  C34   DOUB  Y  N  58  
LA3  C31  C35   SING  Y  N  59  
LA3  C31  H31   SING  N  N  60  
LA3  C35  C32   DOUB  Y  N  61  
LA3  C32  H32   SING  N  N  62  
LA3  C34  C33   SING  Y  N  63  
LA3  C34  H34   SING  N  N  64  
LA3  C35  H35   SING  N  N  65  
#   #
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
LA3  SMILES_CANONICAL  CACTVS                3.352  "ONC(=O)C[C@@H](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45"  
LA3  SMILES            CACTVS                3.352  "ONC(=O)C[CH](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45"  
LA3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O"  
LA3  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccc2c(c1)CC(C2NC(=O)C(Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O"  
LA3  InChI             InChI                 1.03   "InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1"  
LA3  InChIKey          InChI                 1.03   MJTVUROZTDIMFT-MZEQIWSPSA-N  
#
_pdbx_chem_comp_identifier.comp_id          LA3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "(2R)-2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LA3  "Create component"      2010-01-28  RCSB  
LA3  "Modify aromatic_flag"  2011-06-04  RCSB  
LA3  "Modify descriptor"     2011-06-04  RCSB  
LA3  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LA3
_pdbx_chem_comp_synonyms.name        "(R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
