data_NM1
#

_chem_comp.id                                   NM1
_chem_comp.name                                 "3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H37 N3 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        AHA047
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-10-30
_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                       631.738
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NM1
_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       1G2K
_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
NM1  N01   N01   N  0  1  N  N  N  11.349  23.709   5.942  -0.594  -1.119  -0.841  N01   NM1   1  
NM1  S02   S02   S  0  1  N  N  N  11.806  22.203   6.446  -0.916  -1.929   0.583  S02   NM1   2  
NM1  N03   N03   N  0  1  N  N  N  13.431  22.292   6.215  -0.745  -0.814   1.820  N03   NM1   3  
NM1  C04   C04   C  0  1  N  N  R  13.851  22.223   4.796   0.317   0.164   1.759  C04   NM1   4  
NM1  C05   C05   C  0  1  N  N  S  14.022  23.605   4.144  -0.123   1.410   0.992  C05   NM1   5  
NM1  C06   C06   C  0  1  N  N  S  13.048  24.679   4.615  -0.065   1.248  -0.474  C06   NM1   6  
NM1  C07   C07   C  0  1  N  N  R  11.556  24.303   4.610  -1.073   0.234  -1.014  C07   NM1   7  
NM1  C08   C08   C  0  1  N  N  N  10.170  24.189   6.519   0.161  -1.777  -1.910  C08   NM1   8  
NM1  C09   C09   C  0  1  Y  N  N   9.892  25.457   7.218   1.610  -1.372  -1.823  C09   NM1   9  
NM1  C10   C10   C  0  1  Y  N  N   8.825  26.293   6.815   2.135  -0.490  -2.745  C10   NM1  10  
NM1  C11   C11   C  0  1  Y  N  N   8.600  27.521   7.490   3.478  -0.120  -2.666  C11   NM1  11  
NM1  C12   C12   C  0  1  Y  N  N   9.456  27.914   8.582   4.280  -0.638  -1.647  C12   NM1  12  
NM1  C13   C13   C  0  1  Y  N  N  10.527  27.076   8.987   3.741  -1.514  -0.728  C13   NM1  13  
NM1  C14   C14   C  0  1  Y  N  N  10.745  25.849   8.302   2.409  -1.881  -0.815  C14   NM1  14  
NM1  O15   O15   O  0  1  N  N  N  11.236  21.156   5.599  -2.297  -2.259   0.547  O15   NM1  15  
NM1  O16   O16   O  0  1  N  N  N  14.854  20.350   3.560   1.126  -0.594   3.906  O16   NM1  16  
NM1  C17   C17   C  0  1  Y  N  N  15.864  19.459   3.222   1.463  -0.178   5.155  C17   NM1  17  
NM1  C18   C18   C  0  1  Y  N  N  16.840  19.017   4.190   1.909  -1.095   6.096  C18   NM1  18  
NM1  C19   C19   C  0  1  Y  N  N  17.875  18.098   3.830   2.250  -0.670   7.365  C19   NM1  19  
NM1  C20   C20   C  0  1  Y  N  N  17.943  17.605   2.489   2.147   0.667   7.698  C20   NM1  20  
NM1  C21   C21   C  0  1  Y  N  N  16.985  18.030   1.517   1.703   1.583   6.762  C21   NM1  21  
NM1  C22   C22   C  0  1  Y  N  N  15.954  18.953   1.885   1.366   1.164   5.490  C22   NM1  22  
NM1  C23   C23   C  0  1  N  N  N  14.271  22.898   7.306  -1.669  -0.829   2.957  C23   NM1  23  
NM1  C24   C24   C  0  1  Y  N  N  15.213  22.033   8.110  -2.761   0.184   2.729  C24   NM1  24  
NM1  C25   C25   C  0  1  Y  N  N  14.698  21.122   9.083  -3.769  -0.077   1.821  C25   NM1  25  
NM1  C26   C26   C  0  1  Y  N  N  15.588  20.294   9.842  -4.771   0.852   1.612  C26   NM1  26  
NM1  C27   C27   C  0  1  Y  N  N  17.005  20.379   9.626  -4.764   2.044   2.312  C27   NM1  27  
NM1  C28   C28   C  0  1  Y  N  N  17.531  21.294   8.653  -3.756   2.305   3.222  C28   NM1  28  
NM1  C29   C29   C  0  1  Y  N  N  16.634  22.115   7.901  -2.757   1.374   3.433  C29   NM1  29  
NM1  O30   O30   O  0  1  N  N  N  15.320  24.102   4.395  -1.466   1.722   1.366  O30   NM1  30  
NM1  O31   O31   O  0  1  N  N  N  13.274  25.832   3.814   1.249   0.822  -0.834  O31   NM1  31  
NM1  C32   C32   C  0  1  N  N  N  10.913  23.466   3.470  -1.301   0.500  -2.503  C32   NM1  32  
NM1  O33   O33   O  0  1  N  N  N   9.472  23.505   3.658  -2.270  -0.420  -3.008  O33   NM1  33  
NM1  C34   C34   C  0  1  Y  N  N   8.661  24.401   3.003  -2.431  -0.137  -4.328  C34   NM1  34  
NM1  C35   C35   C  0  1  Y  N  N   9.116  25.712   2.605  -3.321  -0.876  -5.094  C35   NM1  35  
NM1  C36   C36   C  0  1  Y  N  N   8.244  26.618   1.933  -3.482  -0.587  -6.435  C36   NM1  36  
NM1  C37   C37   C  0  1  Y  N  N   6.900  26.230   1.653  -2.756   0.437  -7.014  C37   NM1  37  
NM1  C38   C38   C  0  1  Y  N  N   6.432  24.943   2.037  -1.868   1.175  -6.253  C38   NM1  38  
NM1  C39   C39   C  0  1  Y  N  N   7.313  24.033   2.707  -1.708   0.893  -4.910  C39   NM1  39  
NM1  O40   O40   O  0  1  N  N  N  11.584  22.102   7.888   0.149  -2.855   0.746  O40   NM1  40  
NM1  C41   C41   C  0  1  N  N  N  15.082  21.332   4.600   0.712   0.565   3.182  C41   NM1  41  
NM1  C51   C51   C  0  1  N  N  N   7.487  28.417   7.050   4.049   0.819  -3.655  C51   NM1  42  
NM1  O52   O52   O  0  1  N  N  N   7.660  29.662   7.084   3.349   1.267  -4.541  O52   NM1  43  
NM1  N53   N53   N  0  1  N  N  N   6.290  27.868   6.633   5.346   1.178  -3.572  N53   NM1  44  
NM1  C54   C54   C  0  1  N  N  N   5.236  28.784   6.247   5.911   2.109  -4.552  C54   NM1  45  
NM1  H04   H04   H  0  1  N  N  N  13.007  21.736   4.253   1.180  -0.275   1.259  H04   NM1  46  
NM1  H05   H05   H  0  1  N  N  N  13.821  23.418   3.063   0.520   2.242   1.277  H05   NM1  47  
NM1  H06   H06   H  0  1  N  N  N  13.260  24.849   5.696  -0.258   2.214  -0.940  H06   NM1  48  
NM1  H07   H07   H  0  1  N  N  N  10.998  25.239   4.376  -2.017   0.350  -0.481  H07   NM1  49  
NM1  H081  1H08  H  0  0  N  N  N   9.411  24.139   5.703  -0.241  -1.477  -2.877  H081  NM1  50  
NM1  H082  2H08  H  0  0  N  N  N   9.856  23.393   7.234   0.079  -2.858  -1.800  H082  NM1  51  
NM1  H10   H10   H  0  1  N  N  N   8.172  25.989   5.979   1.510  -0.093  -3.531  H10   NM1  52  
NM1  H12   H12   H  0  1  N  N  N   9.289  28.866   9.113   5.319  -0.353  -1.578  H12   NM1  53  
NM1  H13   H13   H  0  1  N  N  N  11.181  27.374   9.823   4.360  -1.915   0.061  H13   NM1  54  
NM1  H14   H14   H  0  1  N  N  N  11.579  25.198   8.612   1.993  -2.567  -0.093  H14   NM1  55  
NM1  H18   H18   H  0  1  N  N  N  16.793  19.389   5.227   1.989  -2.140   5.837  H18   NM1  56  
NM1  H19   H19   H  0  1  N  N  N  18.614  17.772   4.580   2.597  -1.383   8.098  H19   NM1  57  
NM1  H20   H20   H  0  1  N  N  N  18.737  16.894   2.203   2.415   0.998   8.691  H20   NM1  58  
NM1  H21   H21   H  0  1  N  N  N  17.041  17.646   0.484   1.623   2.628   7.025  H21   NM1  59  
NM1  H22   H22   H  0  1  N  N  N  15.219  19.278   1.128   1.019   1.879   4.759  H22   NM1  60  
NM1  H231  1H23  H  0  0  N  N  N  14.854  23.742   6.871  -2.110  -1.821   3.053  H231  NM1  61  
NM1  H232  2H23  H  0  0  N  N  N  13.595  23.432   8.013  -1.128  -0.581   3.869  H232  NM1  62  
NM1  H25   H25   H  0  1  N  N  N  13.609  21.057   9.248  -3.775  -1.008   1.273  H25   NM1  63  
NM1  H26   H26   H  0  1  N  N  N  15.183  19.592  10.590  -5.558   0.648   0.902  H26   NM1  64  
NM1  H27   H27   H  0  1  N  N  N  17.690  19.740  10.208  -5.546   2.771   2.149  H27   NM1  65  
NM1  H28   H28   H  0  1  N  N  N  18.618  21.365   8.484  -3.751   3.237   3.769  H28   NM1  66  
NM1  H29   H29   H  0  1  N  N  N  17.041  22.816   7.154  -1.970   1.578   4.144  H29   NM1  67  
NM1  HO3   HO3   H  0  1  N  N  N  15.425  24.955   3.992  -1.698   2.546   0.914  HO3   NM1  68  
NM1  HO1   HO1   H  0  1  N  N  N  12.667  26.501   4.107   1.863   1.480  -0.480  HO1   NM1  69  
NM1  H321  1H32  H  0  0  N  N  N  11.228  23.800   2.454  -1.662   1.519  -2.640  H321  NM1  70  
NM1  H322  2H32  H  0  0  N  N  N  11.315  22.427   3.412  -0.363   0.371  -3.043  H322  NM1  71  
NM1  H35   H35   H  0  1  N  N  N  10.151  26.027   2.818  -3.887  -1.677  -4.642  H35   NM1  72  
NM1  H36   H36   H  0  1  N  N  N   8.607  27.614   1.631  -4.174  -1.162  -7.031  H36   NM1  73  
NM1  H37   H37   H  0  1  N  N  N   6.219  26.928   1.137  -2.883   0.662  -8.063  H37   NM1  74  
NM1  H38   H38   H  0  1  N  N  N   5.391  24.652   1.816  -1.302   1.974  -6.708  H38   NM1  75  
NM1  H39   H39   H  0  1  N  N  N   6.948  23.034   2.999  -1.014   1.470  -4.316  H39   NM1  76  
NM1  H411  1H41  H  0  0  N  N  N  15.998  21.935   4.401   1.533   1.281   3.143  H411  NM1  77  
NM1  H412  2H41  H  0  0  N  N  N  15.398  20.852   5.555  -0.143   1.019   3.682  H412  NM1  78  
NM1  H53   H53   H  0  1  N  N  N   6.190  26.853   6.611   5.904   0.820  -2.865  H53   NM1  79  
NM1  H541  1H54  H  0  0  N  N  N   4.269  28.340   5.910   6.964   2.279  -4.326  H541  NM1  80  
NM1  H542  2H54  H  0  0  N  N  N   5.044  29.499   7.080   5.818   1.686  -5.552  H542  NM1  81  
NM1  H543  3H54  H  0  0  N  N  N   5.618  29.477   5.461   5.372   3.056  -4.506  H543  NM1  82  
#   #
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
NM1  N01  S02   SING  N  N   1  
NM1  N01  C07   SING  N  N   2  
NM1  N01  C08   SING  N  N   3  
NM1  S02  N03   SING  N  N   4  
NM1  S02  O15   DOUB  N  N   5  
NM1  S02  O40   DOUB  N  N   6  
NM1  N03  C04   SING  N  N   7  
NM1  N03  C23   SING  N  N   8  
NM1  C04  C05   SING  N  N   9  
NM1  C04  C41   SING  N  N  10  
NM1  C04  H04   SING  N  N  11  
NM1  C05  C06   SING  N  N  12  
NM1  C05  O30   SING  N  N  13  
NM1  C05  H05   SING  N  N  14  
NM1  C06  C07   SING  N  N  15  
NM1  C06  O31   SING  N  N  16  
NM1  C06  H06   SING  N  N  17  
NM1  C07  C32   SING  N  N  18  
NM1  C07  H07   SING  N  N  19  
NM1  C08  C09   SING  N  N  20  
NM1  C08  H081  SING  N  N  21  
NM1  C08  H082  SING  N  N  22  
NM1  C09  C10   DOUB  Y  N  23  
NM1  C09  C14   SING  Y  N  24  
NM1  C10  C11   SING  Y  N  25  
NM1  C10  H10   SING  N  N  26  
NM1  C11  C12   DOUB  Y  N  27  
NM1  C11  C51   SING  N  N  28  
NM1  C12  C13   SING  Y  N  29  
NM1  C12  H12   SING  N  N  30  
NM1  C13  C14   DOUB  Y  N  31  
NM1  C13  H13   SING  N  N  32  
NM1  C14  H14   SING  N  N  33  
NM1  O16  C17   SING  N  N  34  
NM1  O16  C41   SING  N  N  35  
NM1  C17  C18   DOUB  Y  N  36  
NM1  C17  C22   SING  Y  N  37  
NM1  C18  C19   SING  Y  N  38  
NM1  C18  H18   SING  N  N  39  
NM1  C19  C20   DOUB  Y  N  40  
NM1  C19  H19   SING  N  N  41  
NM1  C20  C21   SING  Y  N  42  
NM1  C20  H20   SING  N  N  43  
NM1  C21  C22   DOUB  Y  N  44  
NM1  C21  H21   SING  N  N  45  
NM1  C22  H22   SING  N  N  46  
NM1  C23  C24   SING  N  N  47  
NM1  C23  H231  SING  N  N  48  
NM1  C23  H232  SING  N  N  49  
NM1  C24  C25   DOUB  Y  N  50  
NM1  C24  C29   SING  Y  N  51  
NM1  C25  C26   SING  Y  N  52  
NM1  C25  H25   SING  N  N  53  
NM1  C26  C27   DOUB  Y  N  54  
NM1  C26  H26   SING  N  N  55  
NM1  C27  C28   SING  Y  N  56  
NM1  C27  H27   SING  N  N  57  
NM1  C28  C29   DOUB  Y  N  58  
NM1  C28  H28   SING  N  N  59  
NM1  C29  H29   SING  N  N  60  
NM1  O30  HO3   SING  N  N  61  
NM1  O31  HO1   SING  N  N  62  
NM1  C32  O33   SING  N  N  63  
NM1  C32  H321  SING  N  N  64  
NM1  C32  H322  SING  N  N  65  
NM1  O33  C34   SING  N  N  66  
NM1  C34  C35   DOUB  Y  N  67  
NM1  C34  C39   SING  Y  N  68  
NM1  C35  C36   SING  Y  N  69  
NM1  C35  H35   SING  N  N  70  
NM1  C36  C37   DOUB  Y  N  71  
NM1  C36  H36   SING  N  N  72  
NM1  C37  C38   SING  Y  N  73  
NM1  C37  H37   SING  N  N  74  
NM1  C38  C39   DOUB  Y  N  75  
NM1  C38  H38   SING  N  N  76  
NM1  C39  H39   SING  N  N  77  
NM1  C41  H411  SING  N  N  78  
NM1  C41  H412  SING  N  N  79  
NM1  C51  O52   DOUB  N  N  80  
NM1  C51  N53   SING  N  N  81  
NM1  N53  C54   SING  N  N  82  
NM1  N53  H53   SING  N  N  83  
NM1  C54  H541  SING  N  N  84  
NM1  C54  H542  SING  N  N  85  
NM1  C54  H543  SING  N  N  86  
#   #
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
NM1  SMILES            ACDLabs               10.04  "O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5"  
NM1  SMILES_CANONICAL  CACTVS                3.341  "CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1"  
NM1  SMILES            CACTVS                3.341  "CNC(=O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1"  
NM1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CNC(=O)c1cccc(c1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5"  
NM1  SMILES            "OpenEye OEToolkits"  1.5.0  "CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5"  
NM1  InChI             InChI                 1.03   "InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1"  
NM1  InChIKey          InChI                 1.03   CGBDAHCDSVOMCF-FYZVQMPESA-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
NM1  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide"  
NM1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[[(2R,3R,4S,5S,6R,7R)-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methyl-benzamide"  
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loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NM1  "Create component"   2000-10-30  RCSB  
NM1  "Modify descriptor"  2011-06-04  RCSB  
NM1  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NM1
_pdbx_chem_comp_synonyms.name        AHA047
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
