data_L2H
#

_chem_comp.id                                   L2H
_chem_comp.name                                 
;(12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.
1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dode
caene-10,25-dione
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H34 N10 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Telomestatin derivative"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-08-12
_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                       686.675
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L2H
_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       2MB3
_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
L2H  C32     C32     C  0  1  Y  N  N  38.270  34.655  36.799   4.671  -1.085  -0.684  C32     L2H   1  
L2H  C1      C1      C  0  1  N  N  N  34.256  35.758  40.840   4.781   0.588   4.303  C1      L2H   2  
L2H  C29     C29     C  0  1  Y  N  N  40.045  34.359  35.625   3.330  -2.776  -0.717  C29     L2H   3  
L2H  C28     C28     C  0  1  Y  N  N  41.151  33.832  34.854   2.083  -3.569  -0.734  C28     L2H   4  
L2H  C2      C2      C  0  1  N  N  N  35.622  35.802  40.149   5.729   0.774   3.117  C2      L2H   5  
L2H  C5      C5      C  0  1  N  N  S  37.053  34.433  37.666   5.194   0.329  -0.668  C5      L2H   6  
L2H  C30     C30     C  0  1  Y  N  N  40.018  35.629  36.135   4.599  -3.259  -0.706  C30     L2H   7  
L2H  C3      C3      C  0  1  N  N  N  36.362  34.438  40.204   5.006   0.396   1.822  C3      L2H   8  
L2H  C25     C25     C  0  1  Y  N  N  42.352  32.396  33.883  -0.018  -4.095  -0.754  C25     L2H   9  
L2H  C24     C24     C  0  1  Y  N  N  42.861  31.171  33.308  -1.491  -3.971  -0.767  C24     L2H  10  
L2H  C20     C20     C  0  1  N  N  N  44.021  22.150  32.396  -4.987   0.149   4.266  C20     L2H  11  
L2H  C26     C26     C  0  1  Y  N  N  43.060  33.561  34.000   0.697  -5.250  -0.762  C26     L2H  12  
L2H  C19     C19     C  0  1  N  N  N  42.738  22.826  32.916  -5.938  -0.108   3.095  C19     L2H  13  
L2H  C22     C22     C  0  1  Y  N  N  43.000  29.091  32.816  -3.483  -3.124  -0.776  C22     L2H  14  
L2H  C18     C18     C  0  1  N  N  N  43.085  23.993  33.875  -5.220   0.197   1.779  C18     L2H  15  
L2H  C23     C23     C  0  1  Y  N  N  44.070  29.774  32.335  -3.608  -4.480  -0.805  C23     L2H  16  
L2H  C21     C21     C  0  1  N  N  N  42.937  27.639  32.641  -4.584  -2.141  -0.767  C21     L2H  17  
L2H  C4      C4      C  0  1  N  N  N  37.499  34.351  39.157   5.953   0.582   0.636  C4      L2H  18  
L2H  C6      C6      C  0  1  N  N  N  35.077  32.887  37.386   4.358   2.585  -0.851  C6      L2H  19  
L2H  C7      C7      C  0  1  Y  N  N  34.828  31.574  36.782   3.260   3.568  -0.929  C7      L2H  20  
L2H  C8      C8      C  0  1  Y  N  N  33.660  30.885  36.909   3.389   4.920  -1.028  C8      L2H  21  
L2H  C17     C17     C  0  1  N  N  N  41.852  24.826  34.280  -6.171  -0.060   0.608  C17     L2H  22  
L2H  C9      C9      C  0  1  Y  N  N  35.006  29.687  35.852   1.270   4.417  -1.001  C9      L2H  23  
L2H  C10     C10     C  0  1  Y  N  N  35.606  28.548  35.216  -0.202   4.541  -1.021  C10     L2H  24  
L2H  C31     C31     C  0  1  N  N  N  41.044  36.718  35.981   5.008  -4.709  -0.719  C31     L2H  25  
L2H  C11     C11     C  0  1  Y  N  N  34.861  27.427  35.041  -0.922   5.689  -1.119  C11     L2H  26  
L2H  C27     C27     C  0  1  N  N  N  44.524  33.781  33.728   0.137  -6.649  -0.781  C27     L2H  27  
L2H  C12     C12     C  0  1  Y  N  N  36.787  27.039  34.323  -2.302   4.008  -0.995  C12     L2H  28  
L2H  C13     C13     C  0  1  Y  N  N  37.933  26.349  33.795  -3.548   3.216  -0.938  C13     L2H  29  
L2H  C16     C16     C  0  1  N  N  S  41.361  25.759  33.135  -5.417   0.122  -0.711  C16     L2H  30  
L2H  C14     C14     C  0  1  Y  N  N  37.937  25.028  33.477  -4.817   3.697  -0.990  C14     L2H  31  
L2H  C15     C15     C  0  1  Y  N  N  39.860  25.809  33.198  -4.891   1.531  -0.803  C15     L2H  32  
L2H  N9      N9      N  0  1  N  N  N  33.344  34.759  40.184   5.476   0.950   5.546  N9      L2H  33  
L2H  N10     N10     N  0  1  N  N  N  43.872  21.527  31.024  -5.677  -0.144   5.530  N10     L2H  34  
L2H  N8      N8      N  0  1  Y  N  N  38.886  33.719  36.042   3.415  -1.420  -0.701  N8      L2H  35  
L2H  N5      N5      N  0  1  N  N  N  41.872  27.128  33.260  -4.268  -0.812  -0.737  N5      L2H  36  
L2H  N7      N7      N  0  1  Y  N  N  41.092  32.548  34.439   0.871  -3.069  -0.734  N7      L2H  37  
L2H  N3      N3      N  0  1  Y  N  N  36.879  28.329  34.719  -1.089   3.514  -0.944  N3      L2H  38  
L2H  N6      N6      N  0  1  Y  N  N  42.161  30.022  33.420  -2.154  -2.841  -0.754  N6      L2H  39  
L2H  N2      N2      N  0  1  Y  N  N  35.735  30.796  36.072   1.930   3.289  -0.915  N2      L2H  40  
L2H  N1      N1      N  0  1  N  N  N  36.373  33.204  37.248   4.044   1.258  -0.762  N1      L2H  41  
L2H  N4      N4      N  0  1  Y  N  N  39.184  26.894  33.631  -3.634   1.865  -0.822  N4      L2H  42  
L2H  O6      O6      O  0  1  Y  N  N  44.062  31.096  32.643  -2.365  -4.992  -0.798  O6      L2H  43  
L2H  O2      O2      O  0  1  Y  N  N  33.719  29.658  36.330   2.147   5.434  -1.069  O2      L2H  44  
L2H  O7      O7      O  0  1  Y  N  N  42.319  34.532  34.599   2.000  -4.910  -0.752  O7      L2H  45  
L2H  O8      O8      O  0  1  Y  N  N  38.909  35.870  36.876   5.423  -2.194  -0.688  O8      L2H  46  
L2H  O3      O3      O  0  1  Y  N  N  35.575  26.412  34.488  -2.224   5.345  -1.105  O3      L2H  47  
L2H  O4      O4      O  0  1  Y  N  N  39.156  24.638  33.026  -5.642   2.637  -0.902  O4      L2H  48  
L2H  O1      O1      O  0  1  N  N  N  34.281  33.586  37.984   5.518   2.949  -0.866  O1      L2H  49  
L2H  O5      O5      O  0  1  N  N  N  43.739  26.957  32.035  -5.744  -2.505  -0.786  O5      L2H  50  
L2H  HB2     HB2     H  0  1  N  N  N  34.397  35.477  41.894   3.908   1.228   4.175  HB2     L2H  51  
L2H  HB1     HB1     H  0  1  N  N  N  33.794  36.755  40.785   4.463  -0.454   4.355  HB1     L2H  52  
L2H  HC2     HC2     H  0  1  N  N  N  36.244  36.561  40.646   6.047   1.815   3.065  HC2     L2H  53  
L2H  HC1     HC1     H  0  1  N  N  N  35.475  36.081  39.095   6.602   0.133   3.245  HC1     L2H  54  
L2H  HF      HF      H  0  1  N  N  N  36.372  35.289  37.554   5.861   0.482  -1.516  HF      L2H  55  
L2H  HD2     HD2     H  0  1  N  N  N  35.638  33.633  40.009   4.688  -0.645   1.874  HD2     L2H  56  
L2H  HD1     HD1     H  0  1  N  N  N  36.793  34.308  41.208   4.133   1.037   1.694  HD1     L2H  57  
L2H  "HB2'"  "HB2'"  H  0  0  N  N  N  44.309  21.360  33.106  -4.113  -0.494   4.171  "HB2'"  L2H  58  
L2H  "HB1'"  "HB1'"  H  0  0  N  N  N  44.817  22.908  32.348  -4.674   1.193   4.257  "HB1'"  L2H  59  
L2H  "HC2'"  "HC2'"  H  0  0  N  N  N  42.165  23.218  32.063  -6.252  -1.152   3.104  "HC2'"  L2H  60  
L2H  "HC1'"  "HC1'"  H  0  0  N  N  N  42.131  22.083  33.455  -6.813   0.535   3.189  "HC1'"  L2H  61  
L2H  "HD1'"  "HD1'"  H  0  0  N  N  N  43.540  23.575  34.785  -4.906   1.241   1.770  "HD1'"  L2H  62  
L2H  "HD2'"  "HD2'"  H  0  0  N  N  N  43.807  24.655  33.375  -4.345  -0.446   1.684  "HD2'"  L2H  63  
L2H  HL      HL      H  0  1  N  N  N  44.856  29.308  31.760  -4.531  -5.039  -0.830  HL      L2H  64  
L2H  HE1     HE1     H  0  1  N  N  N  38.019  33.393  39.302   6.780  -0.123   0.717  HE1     L2H  65  
L2H  HE2     HE2     H  0  1  N  N  N  38.197  35.179  39.347   6.343   1.600   0.638  HE2     L2H  66  
L2H  HH      HH      H  0  1  N  N  N  32.786  31.271  37.413   4.314   5.475  -1.065  HH      L2H  67  
L2H  "HE1'"  "HE1'"  H  0  0  N  N  N  42.115  25.444  35.151  -6.555  -1.078   0.669  "HE1'"  L2H  68  
L2H  "HE2'"  "HE2'"  H  0  0  N  N  N  41.036  24.140  34.550  -7.001   0.645   0.652  "HE2'"  L2H  69  
L2H  HN3     HN3     H  0  1  N  N  N  40.717  37.612  36.533   5.120  -5.046  -1.750  HN3     L2H  70  
L2H  HN2     HN2     H  0  1  N  N  N  42.008  36.372  36.382   5.956  -4.825  -0.194  HN2     L2H  71  
L2H  HN1     HN1     H  0  1  N  N  N  41.158  36.966  34.915   4.243  -5.307  -0.223  HN1     L2H  72  
L2H  HI      HI      H  0  1  N  N  N  33.818  27.350  35.311  -0.524   6.691  -1.194  HI      L2H  73  
L2H  HM1     HM1     H  0  1  N  N  N  44.817  34.781  34.081   0.008  -6.975  -1.814  HM1     L2H  74  
L2H  HM3     HM3     H  0  1  N  N  N  45.114  33.018  34.257   0.826  -7.323  -0.271  HM3     L2H  75  
L2H  HM2     HM2     H  0  1  N  N  N  44.711  33.705  32.647  -0.827  -6.662  -0.273  HM2     L2H  76  
L2H  "HF'"   "HF'"   H  0  1  N  N  N  41.672  25.329  32.171  -6.086  -0.074  -1.549  "HF'"   L2H  77  
L2H  HJ      HJ      H  0  1  N  N  N  37.082  24.374  33.571  -5.109   4.733  -1.084  HJ      L2H  78  
L2H  HA1     HA1     H  0  1  N  N  N  32.462  34.752  40.655   4.870   0.836   6.345  HA1     L2H  79  
L2H  HA2     HA2     H  0  1  N  N  N  33.208  35.011  39.226   6.324   0.414   5.656  HA2     L2H  80  
L2H  "HA3'"  "HA3'"  H  0  0  N  N  N  44.739  21.109  30.751  -5.069   0.018   6.319  "HA3'"  L2H  81  
L2H  "HA2'"  "HA2'"  H  0  0  N  N  N  43.158  20.827  31.052  -6.527   0.394   5.611  "HA2'"  L2H  82  
L2H  HK      HK      H  0  1  N  N  N  41.371  27.740  33.871  -3.350  -0.500  -0.733  HK      L2H  83  
L2H  HG      HG      H  0  1  N  N  N  36.947  32.516  36.804   3.126   0.944  -0.760  HG      L2H  84  
#   #
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
L2H  N10  C20     SING  N  N   1  
L2H  O5   C21     DOUB  N  N   2  
L2H  C23  O6      SING  Y  N   3  
L2H  C23  C22     DOUB  Y  N   4  
L2H  C20  C19     SING  N  N   5  
L2H  C21  C22     SING  N  N   6  
L2H  C21  N5      SING  N  N   7  
L2H  O6   C24     SING  Y  N   8  
L2H  C22  N6      SING  Y  N   9  
L2H  C19  C18     SING  N  N  10  
L2H  O4   C15     SING  Y  N  11  
L2H  O4   C14     SING  Y  N  12  
L2H  C16  C15     SING  N  N  13  
L2H  C16  N5      SING  N  N  14  
L2H  C16  C17     SING  N  N  15  
L2H  C15  N4      DOUB  Y  N  16  
L2H  C24  N6      DOUB  Y  N  17  
L2H  C24  C25     SING  N  N  18  
L2H  C14  C13     DOUB  Y  N  19  
L2H  N4   C13     SING  Y  N  20  
L2H  C27  C26     SING  N  N  21  
L2H  C13  C12     SING  N  N  22  
L2H  C18  C17     SING  N  N  23  
L2H  C25  C26     DOUB  Y  N  24  
L2H  C25  N7      SING  Y  N  25  
L2H  C26  O7      SING  Y  N  26  
L2H  C12  O3      SING  Y  N  27  
L2H  C12  N3      DOUB  Y  N  28  
L2H  N7   C28     DOUB  Y  N  29  
L2H  O3   C11     SING  Y  N  30  
L2H  O7   C28     SING  Y  N  31  
L2H  N3   C10     SING  Y  N  32  
L2H  C28  C29     SING  N  N  33  
L2H  C11  C10     DOUB  Y  N  34  
L2H  C10  C9      SING  N  N  35  
L2H  C29  N8      SING  Y  N  36  
L2H  C29  C30     DOUB  Y  N  37  
L2H  C9   N2      DOUB  Y  N  38  
L2H  C9   O2      SING  Y  N  39  
L2H  C31  C30     SING  N  N  40  
L2H  N8   C32     DOUB  Y  N  41  
L2H  N2   C7      SING  Y  N  42  
L2H  C30  O8      SING  Y  N  43  
L2H  O2   C8      SING  Y  N  44  
L2H  C7   C8      DOUB  Y  N  45  
L2H  C7   C6      SING  N  N  46  
L2H  C32  O8      SING  Y  N  47  
L2H  C32  C5      SING  N  N  48  
L2H  N1   C6      SING  N  N  49  
L2H  N1   C5      SING  N  N  50  
L2H  C6   O1      DOUB  N  N  51  
L2H  C5   C4      SING  N  N  52  
L2H  C4   C3      SING  N  N  53  
L2H  C2   C3      SING  N  N  54  
L2H  C2   C1      SING  N  N  55  
L2H  N9   C1      SING  N  N  56  
L2H  C1   HB2     SING  N  N  57  
L2H  C1   HB1     SING  N  N  58  
L2H  C2   HC2     SING  N  N  59  
L2H  C2   HC1     SING  N  N  60  
L2H  C5   HF      SING  N  N  61  
L2H  C3   HD2     SING  N  N  62  
L2H  C3   HD1     SING  N  N  63  
L2H  C20  "HB2'"  SING  N  N  64  
L2H  C20  "HB1'"  SING  N  N  65  
L2H  C19  "HC2'"  SING  N  N  66  
L2H  C19  "HC1'"  SING  N  N  67  
L2H  C18  "HD1'"  SING  N  N  68  
L2H  C18  "HD2'"  SING  N  N  69  
L2H  C23  HL      SING  N  N  70  
L2H  C4   HE1     SING  N  N  71  
L2H  C4   HE2     SING  N  N  72  
L2H  C8   HH      SING  N  N  73  
L2H  C17  "HE1'"  SING  N  N  74  
L2H  C17  "HE2'"  SING  N  N  75  
L2H  C31  HN3     SING  N  N  76  
L2H  C31  HN2     SING  N  N  77  
L2H  C31  HN1     SING  N  N  78  
L2H  C11  HI      SING  N  N  79  
L2H  C27  HM1     SING  N  N  80  
L2H  C27  HM3     SING  N  N  81  
L2H  C27  HM2     SING  N  N  82  
L2H  C16  "HF'"   SING  N  N  83  
L2H  C14  HJ      SING  N  N  84  
L2H  N9   HA1     SING  N  N  85  
L2H  N9   HA2     SING  N  N  86  
L2H  N10  "HA3'"  SING  N  N  87  
L2H  N10  "HA2'"  SING  N  N  88  
L2H  N5   HK      SING  N  N  89  
L2H  N1   HG      SING  N  N  90  
#   #
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
L2H  SMILES            ACDLabs               12.01  "O=C5NC(c1nc(c(o1)C)c2oc(c(n2)c3occ(n3)C(=O)NC(c7nc(c4nc(co4)c6nc5co6)co7)CCCCN)C)CCCCN"  
L2H  InChI             InChI                 1.03   "InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,18-/m0/s1"  
L2H  InChIKey          InChI                 1.03   VFOYOVBIUSPROZ-ROUUACIJSA-N  
L2H  SMILES_CANONICAL  CACTVS                3.385  "Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN"  
L2H  SMILES            CACTVS                3.385  "Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[CH](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[CH]2CCCCN"  
L2H  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1c-2nc(o1)-c3c(oc(n3)[C@@H](NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)[C@@H](NC(=O)c7coc2n7)CCCCN)CCCCN)C"  
L2H  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1c-2nc(o1)-c3c(oc(n3)C(NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)C(NC(=O)c7coc2n7)CCCCN)CCCCN)C"  
#
_pdbx_chem_comp_identifier.comp_id          L2H
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L2H  "Create component"  2013-08-12  RCSB  
L2H  "Initial release"   2013-08-28  RCSB  
L2H  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     L2H
_pdbx_chem_comp_synonyms.name        "Telomestatin derivative"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
