data_TV1
#

_chem_comp.id                                   TV1
_chem_comp.name                                 "N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H37 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-01
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       495.614
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TV1
_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       6WBW
_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
TV1  C1   C1   C  0  1  Y  N  N  74.967  35.670   7.005    8.537   2.014  -0.031  C1   TV1   1  
TV1  C2   C2   C  0  1  Y  N  N  74.819  37.047   7.018    8.772   0.748   0.502  C2   TV1   2  
TV1  C3   C3   C  0  1  Y  N  N  74.726  34.993   5.821    7.268   2.441  -0.282  C3   TV1   3  
TV1  C4   C4   C  0  1  Y  N  N  74.451  37.728   5.875    7.743  -0.099   0.780  C4   TV1   4  
TV1  C5   C5   C  0  1  Y  N  N  74.104  34.990   3.503    4.859   2.003  -0.251  C5   TV1   5  
TV1  C6   C6   C  0  1  Y  N  N  72.889  35.329  -0.080    1.856   2.707   0.051  C6   TV1   6  
TV1  C7   C7   C  0  1  Y  N  N  74.351  35.679   4.680    6.182   1.594  -0.003  C7   TV1   7  
TV1  C8   C8   C  0  1  Y  N  N  73.712  35.671   2.360    3.836   1.117   0.049  C8   TV1   8  
TV1  C9   C9   C  0  1  Y  N  N  74.215  37.061   4.680    6.420   0.302   0.529  C9   TV1   9  
TV1  C10  C10  C  0  1  Y  N  N  73.445  34.934   1.119    2.428   1.495  -0.192  C10  TV1  10  
TV1  C11  C11  C  0  1  Y  N  N  73.587  37.052   2.459    4.152  -0.159   0.568  C11  TV1  11  
TV1  C12  C12  C  0  1  Y  N  N  73.333  33.264  -0.354    0.307   1.433  -0.750  C12  TV1  12  
TV1  C13  C13  C  0  1  N  N  N  75.845  31.434  -1.235   -0.633  -1.359  -0.607  C13  TV1  13  
TV1  C14  C14  C  0  1  N  N  N  78.419  31.122  -0.562   -0.171  -3.711   0.265  C14  TV1  14  
TV1  C15  C15  C  0  1  N  N  N  77.453  29.309  -0.990    0.789  -3.254  -1.553  C15  TV1  15  
TV1  C16  C16  C  0  1  N  N  N  76.967  30.670  -0.511   -0.555  -2.828  -0.936  C16  TV1  16  
TV1  C17  C17  C  0  1  N  N  N  64.915  29.037   1.633  -10.777   0.390   0.909  C17  TV1  17  
TV1  C18  C18  C  0  1  N  N  N  79.767  29.172  -0.474    1.988  -4.772  -0.082  C18  TV1  18  
TV1  C19  C19  C  0  1  N  N  N  72.960  39.138   1.538    3.524  -2.299   1.382  C19  TV1  19  
TV1  C20  C20  C  0  1  N  N  N  65.288  28.575   0.230   -9.396   0.757   1.456  C20  TV1  20  
TV1  C21  C21  C  0  1  N  N  N  69.974  30.385  -0.132   -4.524   1.040   0.378  C21  TV1  21  
TV1  C22  C22  C  0  1  N  N  N  70.955  31.330  -0.804   -3.470   0.816  -0.707  C22  TV1  22  
TV1  C23  C23  C  0  1  N  N  N  68.563  30.669  -0.605   -5.906   0.674  -0.169  C23  TV1  23  
TV1  C24  C24  C  0  1  N  N  N  72.350  31.017  -0.308   -2.089   1.182  -0.161  C24  TV1  24  
TV1  C25  C25  C  0  1  N  N  N  67.572  29.753   0.113   -6.960   0.898   0.917  C25  TV1  25  
TV1  C26  C26  C  0  1  N  N  S  73.441  31.898  -0.905   -1.035   0.958  -1.247  C26  TV1  26  
TV1  C27  C27  C  0  1  N  N  N  66.196  29.543  -0.570   -8.341   0.532   0.370  C27  TV1  27  
TV1  N28  N1   N  0  1  Y  N  N  72.812  34.296  -0.977    0.567   2.631  -0.300  N28  TV1  28  
TV1  N29  N2   N  0  1  Y  N  N  73.842  37.745   3.586    5.395  -0.517   0.791  N29  TV1  29  
TV1  N30  N3   N  0  1  Y  N  N  73.725  33.615   0.913    1.435   0.692  -0.708  N30  TV1  30  
TV1  N31  N4   N  0  1  N  N  N  78.767  29.889  -1.266    1.231  -3.516  -0.166  N31  TV1  31  
TV1  N32  N5   N  0  1  N  N  N  74.691  31.291  -0.505   -0.959  -0.470  -1.566  N32  TV1  32  
TV1  O33  O1   O  0  1  N  N  N  75.893  32.092  -2.264   -0.402  -0.977   0.521  O33  TV1  33  
TV1  O34  O2   O  0  1  N  N  N  66.393  28.902  -1.845   -8.349  -0.841  -0.024  O34  TV1  34  
TV1  O35  O3   O  0  1  N  N  N  65.530  30.776  -0.754   -8.639   1.354  -0.760  O35  TV1  35  
TV1  O36  O4   O  0  1  N  N  N  73.185  37.747   1.318    3.149  -1.023   0.860  O36  TV1  36  
TV1  H1   H1   H  0  1  N  N  N  75.263  35.137   7.896    9.371   2.667  -0.242  H1   TV1  37  
TV1  H2   H2   H  0  1  N  N  N  74.993  37.594   7.933    9.787   0.434   0.696  H2   TV1  38  
TV1  H3   H3   H  0  1  N  N  N  74.832  33.919   5.788    7.098   3.424  -0.695  H3   TV1  39  
TV1  H4   H4   H  0  1  N  N  N  74.344  38.802   5.911    7.944  -1.077   1.192  H4   TV1  40  
TV1  H5   H5   H  0  1  N  N  N  74.217  33.916   3.476    4.647   2.978  -0.662  H5   TV1  41  
TV1  H6   H6   H  0  1  N  N  N  72.554  36.334  -0.287    2.354   3.573   0.460  H6   TV1  42  
TV1  H7   H7   H  0  1  N  N  N  78.893  31.227   0.425   -0.400  -3.263   1.232  H7   TV1  43  
TV1  H8   H8   H  0  1  N  N  N  78.586  32.038  -1.148   -0.518  -4.741   0.181  H8   TV1  44  
TV1  H9   H9   H  0  1  N  N  N  76.930  28.932  -1.881    0.725  -4.150  -2.170  H9   TV1  45  
TV1  H10  H10  H  0  1  N  N  N  77.458  28.532  -0.211    1.326  -2.440  -2.041  H10  TV1  46  
TV1  H11  H11  H  0  1  N  N  N  76.679  30.574   0.546   -1.425  -3.187  -1.484  H11  TV1  47  
TV1  H12  H12  H  0  1  N  N  N  64.273  28.282   2.110  -11.528   0.550   1.683  H12  TV1  48  
TV1  H13  H13  H  0  1  N  N  N  65.829  29.171   2.230  -11.004   1.017   0.047  H13  TV1  49  
TV1  H14  H14  H  0  1  N  N  N  64.374  29.993   1.572  -10.782  -0.657   0.609  H14  TV1  50  
TV1  H15  H15  H  0  1  N  N  N  80.763  29.596  -0.670    2.867  -4.709  -0.723  H15  TV1  51  
TV1  H16  H16  H  0  1  N  N  N  79.529  29.273   0.595    2.300  -4.940   0.948  H16  TV1  52  
TV1  H17  H17  H  0  1  N  N  N  79.760  28.108  -0.752    1.357  -5.598  -0.410  H17  TV1  53  
TV1  H18  H18  H  0  1  N  N  N  72.648  39.613   0.596    2.629  -2.891   1.572  H18  TV1  54  
TV1  H19  H19  H  0  1  N  N  N  72.170  39.267   2.293    4.155  -2.816   0.659  H19  TV1  55  
TV1  H20  H20  H  0  1  N  N  N  73.888  39.608   1.895    4.075  -2.163   2.313  H20  TV1  56  
TV1  H21  H21  H  0  1  N  N  N  64.357  28.434  -0.339   -9.390   1.804   1.757  H21  TV1  57  
TV1  H22  H22  H  0  1  N  N  N  65.813  27.612   0.318   -9.168   0.130   2.319  H22  TV1  58  
TV1  H23  H23  H  0  1  N  N  N  70.239  29.347  -0.383   -4.297   0.413   1.240  H23  TV1  59  
TV1  H24  H24  H  0  1  N  N  N  70.026  30.523   0.958   -4.519   2.088   0.679  H24  TV1  60  
TV1  H25  H25  H  0  1  N  N  N  70.698  32.370  -0.553   -3.476  -0.232  -1.008  H25  TV1  61  
TV1  H26  H26  H  0  1  N  N  N  70.911  31.194  -1.895   -3.697   1.443  -1.570  H26  TV1  62  
TV1  H27  H27  H  0  1  N  N  N  68.311  31.718  -0.389   -6.133   1.301  -1.031  H27  TV1  63  
TV1  H28  H28  H  0  1  N  N  N  68.501  30.493  -1.689   -5.911  -0.374  -0.469  H28  TV1  64  
TV1  H29  H29  H  0  1  N  N  N  72.578  29.970  -0.558   -2.083   2.230   0.140  H29  TV1  65  
TV1  H30  H30  H  0  1  N  N  N  72.364  31.145   0.784   -1.862   0.555   0.702  H30  TV1  66  
TV1  H31  H31  H  0  1  N  N  N  68.046  28.766   0.218   -6.733   0.271   1.780  H31  TV1  67  
TV1  H32  H32  H  0  1  N  N  N  67.387  30.179   1.110   -6.954   1.946   1.218  H32  TV1  68  
TV1  H33  H33  H  0  1  N  N  N  73.347  31.917  -2.001   -1.310   1.516  -2.141  H33  TV1  69  
TV1  H35  H35  H  0  1  N  N  N  74.149  33.001   1.579    1.528  -0.234  -0.983  H35  TV1  70  
TV1  H37  H37  H  0  1  N  N  N  74.716  30.747   0.334   -1.143  -0.776  -2.468  H37  TV1  71  
TV1  H38  H38  H  0  1  N  N  N  66.841  28.074  -1.718   -8.153  -1.458   0.695  H38  TV1  72  
TV1  H39  H39  H  0  1  N  N  N  65.402  31.196   0.088   -8.651   2.301  -0.565  H39  TV1  73  
#   #
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
TV1  O33  C13  DOUB  N  N   1  
TV1  O34  C27  SING  N  N   2  
TV1  N31  C15  SING  N  N   3  
TV1  N31  C14  SING  N  N   4  
TV1  N31  C18  SING  N  N   5  
TV1  C13  C16  SING  N  N   6  
TV1  C13  N32  SING  N  N   7  
TV1  C15  C16  SING  N  N   8  
TV1  N28  C12  DOUB  Y  N   9  
TV1  N28  C6   SING  Y  N  10  
TV1  C26  N32  SING  N  N  11  
TV1  C26  C12  SING  N  N  12  
TV1  C26  C24  SING  N  N  13  
TV1  C22  C24  SING  N  N  14  
TV1  C22  C21  SING  N  N  15  
TV1  O35  C27  SING  N  N  16  
TV1  C23  C21  SING  N  N  17  
TV1  C23  C25  SING  N  N  18  
TV1  C27  C25  SING  N  N  19  
TV1  C27  C20  SING  N  N  20  
TV1  C14  C16  SING  N  N  21  
TV1  C12  N30  SING  Y  N  22  
TV1  C6   C10  DOUB  Y  N  23  
TV1  C20  C17  SING  N  N  24  
TV1  N30  C10  SING  Y  N  25  
TV1  C10  C8   SING  N  N  26  
TV1  O36  C19  SING  N  N  27  
TV1  O36  C11  SING  N  N  28  
TV1  C8   C11  DOUB  Y  N  29  
TV1  C8   C5   SING  Y  N  30  
TV1  C11  N29  SING  Y  N  31  
TV1  C5   C7   DOUB  Y  N  32  
TV1  N29  C9   DOUB  Y  N  33  
TV1  C9   C7   SING  Y  N  34  
TV1  C9   C4   SING  Y  N  35  
TV1  C7   C3   SING  Y  N  36  
TV1  C3   C1   DOUB  Y  N  37  
TV1  C4   C2   DOUB  Y  N  38  
TV1  C1   C2   SING  Y  N  39  
TV1  C1   H1   SING  N  N  40  
TV1  C2   H2   SING  N  N  41  
TV1  C3   H3   SING  N  N  42  
TV1  C4   H4   SING  N  N  43  
TV1  C5   H5   SING  N  N  44  
TV1  C6   H6   SING  N  N  45  
TV1  C14  H7   SING  N  N  46  
TV1  C14  H8   SING  N  N  47  
TV1  C15  H9   SING  N  N  48  
TV1  C15  H10  SING  N  N  49  
TV1  C16  H11  SING  N  N  50  
TV1  C17  H12  SING  N  N  51  
TV1  C17  H13  SING  N  N  52  
TV1  C17  H14  SING  N  N  53  
TV1  C18  H15  SING  N  N  54  
TV1  C18  H16  SING  N  N  55  
TV1  C18  H17  SING  N  N  56  
TV1  C19  H18  SING  N  N  57  
TV1  C19  H19  SING  N  N  58  
TV1  C19  H20  SING  N  N  59  
TV1  C20  H21  SING  N  N  60  
TV1  C20  H22  SING  N  N  61  
TV1  C21  H23  SING  N  N  62  
TV1  C21  H24  SING  N  N  63  
TV1  C22  H25  SING  N  N  64  
TV1  C22  H26  SING  N  N  65  
TV1  C23  H27  SING  N  N  66  
TV1  C23  H28  SING  N  N  67  
TV1  C24  H29  SING  N  N  68  
TV1  C24  H30  SING  N  N  69  
TV1  C25  H31  SING  N  N  70  
TV1  C25  H32  SING  N  N  71  
TV1  C26  H33  SING  N  N  72  
TV1  N30  H35  SING  N  N  73  
TV1  N32  H37  SING  N  N  74  
TV1  O34  H38  SING  N  N  75  
TV1  O35  H39  SING  N  N  76  
#   #
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
TV1  SMILES            ACDLabs               12.01  "c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O"  
TV1  InChI             InChI                 1.03   "InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1"  
TV1  InChIKey          InChI                 1.03   REZJYZJEUVOCFM-QFIPXVFZSA-N  
TV1  SMILES_CANONICAL  CACTVS                3.385  "CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC"  
TV1  SMILES            CACTVS                3.385  "CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC"  
TV1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O"  
TV1  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O"  
#   #
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
TV1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide"  
TV1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-1-methyl-azetidine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TV1  "Create component"  2020-04-01  RCSB  
TV1  "Initial release"   2020-05-06  RCSB  
##
