data_233
#

_chem_comp.id                                   233
_chem_comp.name                                 "[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H26 N2 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BMSC-0013
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-08-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       350.365
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    233
_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       1MD2
_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
233  C1   C1   C  0  1  N  N  R  -11.105  19.645   2.352   0.359   0.160  -3.162  C1   233   1  
233  C2   C2   C  0  1  N  N  R  -10.906  18.397   3.222   1.461  -0.061  -4.201  C2   233   2  
233  C3   C3   C  0  1  N  N  S  -11.363  18.733   4.652   1.063   0.633  -5.508  C3   233   3  
233  C4   C4   C  0  1  N  N  R  -10.614  20.000   5.172  -0.328   0.140  -5.919  C4   233   4  
233  C5   C5   C  0  1  N  N  R  -10.764  21.139   4.167  -1.295   0.345  -4.751  C5   233   5  
233  C6   C6   C  0  1  N  N  N   -9.963  22.409   4.487  -2.695  -0.113  -5.165  C6   233   6  
233  O2   O2   O  0  1  N  N  N  -11.739  17.352   2.687   2.689   0.491  -3.720  O2   233   7  
233  O3   O3   O  0  1  N  N  N  -11.015  17.640   5.489   2.007   0.314  -6.531  O3   233   8  
233  O4   O4   O  0  1  N  N  N   -9.208  19.677   5.295  -0.266  -1.248  -6.251  O4   233   9  
233  O5   O5   O  0  1  N  N  N  -10.357  20.751   2.841  -0.861  -0.414  -3.625  O5   233  10  
233  O6   O6   O  0  1  N  N  N  -10.348  23.488   3.644  -3.602   0.083  -4.078  O6   233  11  
233  N1   N1   N  0  1  N  N  N  -10.847  19.291   0.981   0.746  -0.471  -1.899  N1   233  12  
233  O7   O7   O  0  1  N  N  N  -12.241  20.827   0.141  -0.385   1.030  -0.722  O7   233  13  
233  C7   C7   C  0  1  N  N  N  -11.479  19.866  -0.026   0.319   0.043  -0.729  C7   233  14  
233  C8   C8   C  0  1  N  N  N  -11.189  19.263  -1.388   0.718  -0.607   0.570  C8   233  15  
233  C9   C9   C  0  1  N  N  N  -12.212  18.137  -1.656   0.104   0.168   1.738  C9   233  16  
233  C10  C10  C  0  1  N  N  N  -13.635  18.478  -1.215   0.509  -0.491   3.057  C10  233  17  
233  C11  C11  C  0  1  N  N  N  -14.663  17.669  -1.973  -0.104   0.284   4.225  C11  233  18  
233  C12  C12  C  0  1  N  N  N  -15.577  16.824  -1.071   0.300  -0.375   5.544  C12  233  19  
233  N13  N13  N  0  1  N  N  N  -15.656  15.466  -1.608  -0.287   0.367   6.662  N13  233  20  
233  C14  C14  C  0  1  N  N  N  -16.352  15.013  -2.629  -0.064  -0.034   7.929  C14  233  21  
233  O15  O15  O  0  1  N  N  N  -16.122  13.606  -2.946   0.623  -1.012   8.145  O15  233  22  
233  O16  O16  O  0  1  N  N  N  -17.331  15.773  -3.375  -0.604   0.648   8.957  O16  233  23  
233  C17  C17  C  0  1  N  N  N  -16.904  16.855  -4.203  -0.364   0.215  10.322  C17  233  24  
233  H1   H1   H  0  1  N  N  N  -12.160  20.000   2.404   0.220   1.229  -3.004  H1   233  25  
233  H2   H2   H  0  1  N  N  N   -9.839  18.072   3.231   1.587  -1.129  -4.379  H2   233  26  
233  H3   H3   H  0  1  N  N  N  -12.461  18.922   4.659   1.039   1.713  -5.356  H3   233  27  
233  H4   H4   H  0  1  N  N  N  -11.039  20.312   6.154  -0.675   0.707  -6.784  H4   233  28  
233  H5   H5   H  0  1  N  N  N  -11.853  21.366   4.231  -1.324   1.402  -4.486  H5   233  29  
233  H9   H9   H  0  1  N  N  N  -10.043  22.682   5.564  -3.028   0.466  -6.026  H9   233  30  
233  H10  H10  H  0  1  N  N  N   -8.864  22.223   4.438  -2.667  -1.171  -5.428  H10  233  31  
233  H6   H6   H  0  1  N  N  N  -11.615  16.579   3.225   2.902   0.026  -2.899  H6   233  32  
233  H7   H7   H  0  1  N  N  N  -11.297  17.847   6.372   2.866   0.641  -6.231  H7   233  33  
233  H8   H8   H  0  1  N  N  N   -8.752  20.448   5.611   0.352  -1.331  -6.989  H8   233  34  
233  H11  H11  H  0  1  N  N  N   -9.852  24.273   3.842  -4.469  -0.218  -4.380  H11  233  35  
233  H12  H12  H  0  1  N  N  N  -10.168  18.582   0.703   1.310  -1.261  -1.904  H12  233  36  
233  H13  H13  H  0  1  N  N  N  -11.172  20.027  -2.199   1.804  -0.601   0.661  H13  233  37  
233  H14  H14  H  0  1  N  N  N  -10.134  18.914  -1.485   0.357  -1.635   0.588  H14  233  38  
233  H15  H15  H  0  1  N  N  N  -12.194  17.838  -2.730  -0.981   0.163   1.647  H15  233  39  
233  H16  H16  H  0  1  N  N  N  -11.875  17.181  -1.190   0.465   1.197   1.720  H16  233  40  
233  H17  H17  H  0  1  N  N  N  -13.758  18.362  -0.112   1.595  -0.486   3.148  H17  233  41  
233  H18  H18  H  0  1  N  N  N  -13.835  19.571  -1.298   0.148  -1.519   3.075  H18  233  42  
233  H19  H19  H  0  1  N  N  N  -15.268  18.328  -2.638  -1.190   0.279   4.134  H19  233  43  
233  H20  H20  H  0  1  N  N  N  -14.170  17.029  -2.741   0.256   1.312   4.207  H20  233  44  
233  H21  H21  H  0  1  N  N  N  -15.252  16.839  -0.004   1.386  -0.370   5.635  H21  233  45  
233  H22  H22  H  0  1  N  N  N  -16.582  17.285  -0.935  -0.060  -1.403   5.562  H22  233  46  
233  H23  H23  H  0  1  N  N  N  -15.130  14.695  -1.195  -0.836   1.148   6.490  H23  233  47  
233  H24  H24  H  0  1  N  N  N  -17.658  17.440  -4.778  -0.878   0.885  11.011  H24  233  48  
233  H25  H25  H  0  1  N  N  N  -16.304  17.561  -3.582  -0.741  -0.798  10.453  H25  233  49  
233  H26  H26  H  0  1  N  N  N  -16.133  16.475  -4.913   0.706   0.234  10.526  H26  233  50  
#   #
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
233  C1   C2   SING  N  N   1  
233  C1   O5   SING  N  N   2  
233  C1   N1   SING  N  N   3  
233  C1   H1   SING  N  N   4  
233  C2   C3   SING  N  N   5  
233  C2   O2   SING  N  N   6  
233  C2   H2   SING  N  N   7  
233  C3   C4   SING  N  N   8  
233  C3   O3   SING  N  N   9  
233  C3   H3   SING  N  N  10  
233  C4   C5   SING  N  N  11  
233  C4   O4   SING  N  N  12  
233  C4   H4   SING  N  N  13  
233  C5   C6   SING  N  N  14  
233  C5   O5   SING  N  N  15  
233  C5   H5   SING  N  N  16  
233  C6   O6   SING  N  N  17  
233  C6   H9   SING  N  N  18  
233  C6   H10  SING  N  N  19  
233  O2   H6   SING  N  N  20  
233  O3   H7   SING  N  N  21  
233  O4   H8   SING  N  N  22  
233  O6   H11  SING  N  N  23  
233  N1   C7   SING  N  N  24  
233  N1   H12  SING  N  N  25  
233  O7   C7   DOUB  N  N  26  
233  C7   C8   SING  N  N  27  
233  C8   C9   SING  N  N  28  
233  C8   H13  SING  N  N  29  
233  C8   H14  SING  N  N  30  
233  C9   C10  SING  N  N  31  
233  C9   H15  SING  N  N  32  
233  C9   H16  SING  N  N  33  
233  C10  C11  SING  N  N  34  
233  C10  H17  SING  N  N  35  
233  C10  H18  SING  N  N  36  
233  C11  C12  SING  N  N  37  
233  C11  H19  SING  N  N  38  
233  C11  H20  SING  N  N  39  
233  C12  N13  SING  N  N  40  
233  C12  H21  SING  N  N  41  
233  C12  H22  SING  N  N  42  
233  N13  C14  SING  N  N  43  
233  N13  H23  SING  N  N  44  
233  C14  O15  DOUB  N  N  45  
233  C14  O16  SING  N  N  46  
233  O16  C17  SING  N  N  47  
233  C17  H24  SING  N  N  48  
233  C17  H25  SING  N  N  49  
233  C17  H26  SING  N  N  50  
#   #
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
233  SMILES            ACDLabs               10.04  "O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC"  
233  SMILES_CANONICAL  CACTVS                3.341  "COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"  
233  SMILES            CACTVS                3.341  "COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O"  
233  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O"  
233  SMILES            "OpenEye OEToolkits"  1.5.0  "COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O"  
233  InChI             InChI                 1.03   "InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1"  
233  InChIKey          InChI                 1.03   YTYAKGJMNHDUDF-UUWLPUTASA-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
233  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-{6-[(methoxycarbonyl)amino]hexanoyl}-beta-D-galactopyranosylamine"  
233  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]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
233  "Create component"   2002-08-13  RCSB  
233  "Modify descriptor"  2011-06-04  RCSB  
233  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     233
_pdbx_chem_comp_synonyms.name        BMSC-0013
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
