data_7IT
#

_chem_comp.id                                   7IT
_chem_comp.name                                 "N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H32 Cl F N6 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-12
_chem_comp.pdbx_modified_date                   2022-06-03
_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                       535.011
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7IT
_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       7RSX
_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
7IT  C10   C1   C   0  1  Y  N  N  32.843   -2.732  -20.908  -3.000  -0.339  -3.072  C10   7IT   1  
7IT  C13   C2   C   0  1  N  N  R  34.765   -2.792  -17.432  -1.533   1.639  -0.104  C13   7IT   2  
7IT  C15   C3   C   0  1  N  N  N  36.450   -4.611  -16.815   0.836   1.411  -0.623  C15   7IT   3  
7IT  C17   C4   C   0  1  N  N  N  36.810   -6.131  -16.550   2.193   0.853  -0.341  C17   7IT   4  
7IT  C20   C5   C   0  1  Y  N  N  38.660   -7.819  -15.821   4.518   0.729  -0.818  C20   7IT   5  
7IT  C21   C6   C   0  1  Y  N  N  38.226   -8.924  -16.593   4.699  -0.518  -0.234  C21   7IT   6  
7IT  C22   C7   C   0  1  Y  N  N  38.697  -10.184  -16.233   5.974  -0.957   0.075  C22   7IT   7  
7IT  C24   C8   C   0  1  Y  N  N  39.538  -10.342  -15.164   7.069  -0.152  -0.197  C24   7IT   8  
7IT  C26   C9   C   0  1  Y  N  N  39.953   -9.253  -14.395   6.890   1.090  -0.778  C26   7IT   9  
7IT  N     N1   N   0  1  N  N  N  30.620   -3.420  -22.578  -4.123  -3.391  -3.119  N     7IT  10  
7IT  C     C10  C   0  1  N  N  N  30.056   -2.940  -23.808  -4.955  -4.386  -3.808  C     7IT  11  
7IT  C00   C11  C   0  1  N  N  N  30.345   -2.507  -21.400  -4.794  -2.086  -3.070  C00   7IT  12  
7IT  C02   C12  C   0  1  N  N  N  36.618   -0.254  -15.312  -3.313   5.304   1.170  C02   7IT  13  
7IT  C04   C13  C   0  1  N  N  N  34.257   -0.994  -15.706  -3.366   2.845   1.157  C04   7IT  14  
7IT  C05   C14  C   0  1  N  N  R  34.007   -2.448  -16.181  -2.376   1.678   1.188  C05   7IT  15  
7IT  C06   C15  C   0  1  N  N  S  32.531   -2.532  -16.523  -3.119   0.326   1.140  C06   7IT  16  
7IT  C07   C16  C   0  1  Y  N  N  32.402   -2.596  -18.051  -3.203  -0.027  -0.329  C07   7IT  17  
7IT  C08   C17  C   0  1  Y  N  N  31.295   -2.518  -18.949  -4.012  -0.938  -0.988  C08   7IT  18  
7IT  C09   C18  C   0  1  Y  N  N  31.518   -2.587  -20.390  -3.912  -1.094  -2.357  C09   7IT  19  
7IT  C11   C19  C   0  1  Y  N  N  33.966   -2.807  -19.998  -2.192   0.569  -2.416  C11   7IT  20  
7IT  C12   C20  C   0  1  Y  N  N  33.748   -2.721  -18.586  -2.292   0.727  -1.044  C12   7IT  21  
7IT  C27   C21  C   0  1  Y  N  N  39.483   -7.971  -14.747   5.619   1.532  -1.090  C27   7IT  22  
7IT  C31   C22  C   0  1  N  N  N  31.574   -3.302  -15.583  -2.329  -0.741   1.899  C31   7IT  23  
7IT  C32   C23  C   0  1  N  N  N  31.165   -2.486  -14.344  -3.139  -2.038   1.946  C32   7IT  24  
7IT  C33   C24  C   0  1  N  N  S  30.390   -3.325  -13.233  -2.349  -3.106   2.705  C33   7IT  25  
7IT  C34   C25  C   0  1  N  N  N  30.170   -2.504  -11.956  -3.208  -4.362   2.861  C34   7IT  26  
7IT  F23   F1   F   0  1  N  N  N  38.302  -11.251  -16.974   6.152  -2.170   0.643  F23   7IT  27  
7IT  N01   N2   N   0  1  N  N  N  36.634    0.150  -16.489  -2.658   6.430   1.200  N01   7IT  28  
7IT  N03   N3   N   0  1  N  N  N  35.344   -0.907  -14.783  -2.630   4.111   1.190  N03   7IT  29  
7IT  N14   N4   N   0  1  N  N  N  35.102   -4.230  -17.233  -0.203   1.091   0.173  N14   7IT  30  
7IT  N19   N5   N   0  1  N  N  N  38.175   -6.428  -16.137   3.232   1.173  -1.136  N19   7IT  31  
7IT  N28   N6   N   0  1  N  N  N  37.665   -0.111  -14.592  -4.687   5.308   1.120  N28   7IT  32  
7IT  O16   O1   O   0  1  N  N  N  37.255   -3.750  -16.696   0.671   2.153  -1.569  O16   7IT  33  
7IT  O18   O2   O   0  1  N  N  N  36.014   -6.976  -16.680   2.358   0.110   0.605  O18   7IT  34  
7IT  O31   O3   O   0  1  N  N  N  29.180   -3.762  -13.693  -1.162  -3.428   1.977  O31   7IT  35  
7IT  O32   O4   O   0  1  N  N  N  29.830   -3.418  -10.876  -2.515  -5.316   3.669  O32   7IT  36  
7IT  CL25  CL1  CL  0  0  N  N  N  40.117  -12.001  -14.740   8.669  -0.704   0.192  CL25  7IT  37  
7IT  H1    H1   H   0  1  N  N  N  33.005   -2.785  -21.974  -2.917  -0.463  -4.141  H1    7IT  38  
7IT  H2    H2   H   0  1  N  N  N  35.644   -2.153  -17.599  -1.449   2.638  -0.532  H2    7IT  39  
7IT  H3    H3   H   0  1  N  N  N  37.555   -8.794  -17.429   3.846  -1.145  -0.021  H3    7IT  40  
7IT  H4    H4   H   0  1  N  N  N  40.616   -9.389  -13.553   7.745   1.716  -0.989  H4    7IT  41  
7IT  H5    H5   H   0  1  N  N  N  30.232   -4.320  -22.380  -3.876  -3.706  -2.192  H5    7IT  42  
7IT  H7    H7   H   0  1  N  N  N  30.291   -3.645  -24.619  -5.901  -4.498  -3.278  H7    7IT  43  
7IT  H8    H8   H   0  1  N  N  N  28.965   -2.854  -23.702  -5.148  -4.054  -4.828  H8    7IT  44  
7IT  H9    H9   H   0  1  N  N  N  30.481   -1.953  -24.045  -4.435  -5.343  -3.830  H9    7IT  45  
7IT  H10   H10  H   0  1  N  N  N  30.240   -1.472  -21.757  -4.985  -1.737  -4.085  H10   7IT  46  
7IT  H11   H11  H   0  1  N  N  N  29.414   -2.820  -20.904  -5.738  -2.182  -2.535  H11   7IT  47  
7IT  H12   H12  H   0  1  N  N  N  34.485   -0.369  -16.582  -3.960   2.793   0.244  H12   7IT  48  
7IT  H13   H13  H   0  1  N  N  N  33.346   -0.620  -15.216  -4.025   2.785   2.023  H13   7IT  49  
7IT  H14   H14  H   0  1  N  N  N  34.253   -3.153  -15.374  -1.735   1.740   2.068  H14   7IT  50  
7IT  H15   H15  H   0  1  N  N  N  32.214   -1.496  -16.333  -4.119   0.429   1.564  H15   7IT  51  
7IT  H16   H16  H   0  1  N  N  N  30.293   -2.408  -18.562  -4.725  -1.527  -0.430  H16   7IT  52  
7IT  H17   H17  H   0  1  N  N  N  34.967   -2.928  -20.384  -1.480   1.158  -2.975  H17   7IT  53  
7IT  H18   H18  H   0  1  N  N  N  39.776   -7.110  -14.165   5.480   2.502  -1.544  H18   7IT  54  
7IT  H19   H19  H   0  1  N  N  N  30.666   -3.565  -16.145  -1.382  -0.923   1.390  H19   7IT  55  
7IT  H20   H20  H   0  1  N  N  N  32.076   -4.221  -15.247  -2.135  -0.397   2.915  H20   7IT  56  
7IT  H21   H21  H   0  1  N  N  N  32.076   -2.071  -13.889  -4.086  -1.857   2.455  H21   7IT  57  
7IT  H22   H22  H   0  1  N  N  N  30.512   -1.664  -14.673  -3.333  -2.383   0.931  H22   7IT  58  
7IT  H23   H23  H   0  1  N  N  N  31.027   -4.184  -12.974  -2.078  -2.726   3.691  H23   7IT  59  
7IT  H24   H24  H   0  1  N  N  N  31.090   -1.956  -11.703  -4.152  -4.100   3.338  H24   7IT  60  
7IT  H25   H25  H   0  1  N  N  N  29.348   -1.789  -12.111  -3.404  -4.793   1.879  H25   7IT  61  
7IT  H26   H26  H   0  1  N  N  N  37.514    0.557  -16.733  -3.140   7.272   1.186  H26   7IT  62  
7IT  H27   H27  H   0  1  N  N  N  35.274   -1.253  -13.847  -1.661   4.108   1.226  H27   7IT  63  
7IT  H28   H28  H   0  1  N  N  N  34.407   -4.933  -17.385  -0.071   0.498   0.929  H28   7IT  64  
7IT  H29   H29  H   0  1  N  N  N  38.823   -5.670  -16.059   3.088   1.711  -1.930  H29   7IT  65  
7IT  H30   H30  H   0  1  N  N  N  37.668   -0.433  -13.645  -5.174   4.470   1.098  H30   7IT  66  
7IT  H31   H31  H   0  1  N  N  N  38.480    0.322  -14.976  -5.169   6.150   1.106  H31   7IT  67  
7IT  H32   H32  H   0  1  N  N  N  28.742   -4.258  -13.011  -1.327  -3.773   1.089  H32   7IT  68  
7IT  H33   H33  H   0  1  N  N  N  29.690   -2.925  -10.076  -3.002  -6.140   3.810  H33   7IT  69  
#   #
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
7IT  C    N     SING  N  N   1  
7IT  N    C00   SING  N  N   2  
7IT  C00  C09   SING  N  N   3  
7IT  C10  C09   DOUB  Y  N   4  
7IT  C10  C11   SING  Y  N   5  
7IT  C09  C08   SING  Y  N   6  
7IT  C11  C12   DOUB  Y  N   7  
7IT  C08  C07   DOUB  Y  N   8  
7IT  C12  C07   SING  Y  N   9  
7IT  C12  C13   SING  N  N  10  
7IT  C07  C06   SING  N  N  11  
7IT  C13  N14   SING  N  N  12  
7IT  C13  C05   SING  N  N  13  
7IT  N14  C15   SING  N  N  14  
7IT  F23  C22   SING  N  N  15  
7IT  C15  O16   DOUB  N  N  16  
7IT  C15  C17   SING  N  N  17  
7IT  O18  C17   DOUB  N  N  18  
7IT  C21  C22   DOUB  Y  N  19  
7IT  C21  C20   SING  Y  N  20  
7IT  C17  N19   SING  N  N  21  
7IT  C06  C05   SING  N  N  22  
7IT  C06  C31   SING  N  N  23  
7IT  N01  C02   DOUB  N  N  24  
7IT  C22  C24   SING  Y  N  25  
7IT  C05  C04   SING  N  N  26  
7IT  N19  C20   SING  N  N  27  
7IT  C20  C27   DOUB  Y  N  28  
7IT  C04  N03   SING  N  N  29  
7IT  C31  C32   SING  N  N  30  
7IT  C02  N03   SING  N  N  31  
7IT  C02  N28   SING  N  N  32  
7IT  C24  CL25  SING  N  N  33  
7IT  C24  C26   DOUB  Y  N  34  
7IT  C27  C26   SING  Y  N  35  
7IT  C32  C33   SING  N  N  36  
7IT  O31  C33   SING  N  N  37  
7IT  C33  C34   SING  N  N  38  
7IT  C34  O32   SING  N  N  39  
7IT  C10  H1    SING  N  N  40  
7IT  C13  H2    SING  N  N  41  
7IT  C21  H3    SING  N  N  42  
7IT  C26  H4    SING  N  N  43  
7IT  N    H5    SING  N  N  44  
7IT  C    H7    SING  N  N  45  
7IT  C    H8    SING  N  N  46  
7IT  C    H9    SING  N  N  47  
7IT  C00  H10   SING  N  N  48  
7IT  C00  H11   SING  N  N  49  
7IT  C04  H12   SING  N  N  50  
7IT  C04  H13   SING  N  N  51  
7IT  C05  H14   SING  N  N  52  
7IT  C06  H15   SING  N  N  53  
7IT  C08  H16   SING  N  N  54  
7IT  C11  H17   SING  N  N  55  
7IT  C27  H18   SING  N  N  56  
7IT  C31  H19   SING  N  N  57  
7IT  C31  H20   SING  N  N  58  
7IT  C32  H21   SING  N  N  59  
7IT  C32  H22   SING  N  N  60  
7IT  C33  H23   SING  N  N  61  
7IT  C34  H24   SING  N  N  62  
7IT  C34  H25   SING  N  N  63  
7IT  N01  H26   SING  N  N  64  
7IT  N03  H27   SING  N  N  65  
7IT  N14  H28   SING  N  N  66  
7IT  N19  H29   SING  N  N  67  
7IT  N28  H30   SING  N  N  68  
7IT  N28  H31   SING  N  N  69  
7IT  O31  H32   SING  N  N  70  
7IT  O32  H33   SING  N  N  71  
#   #
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
7IT  SMILES            ACDLabs               12.01  "Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2C(CCC(O)CO)C1CNC(=N)N)CNC"  
7IT  InChI             InChI                 1.03   "InChI=1S/C25H32ClFN6O4/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31)/t15-,16+,19-,22-/m0/s1"  
7IT  InChIKey          InChI                 1.03   FZJJRAXEHQBZEC-BXYJTDFISA-N  
7IT  SMILES_CANONICAL  CACTVS                3.385  "CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CC[C@H](O)CO)c2c1"  
7IT  SMILES            CACTVS                3.385  "CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)[CH](CC[CH](O)CO)c2c1"  
7IT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@@H](CO)O"  
7IT  SMILES            "OpenEye OEToolkits"  2.0.7  "CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)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
7IT  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide"  
7IT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}'-[(1~{R},2~{R},3~{S})-3-[(3~{S})-3,4-bis(oxidanyl)butyl]-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7IT  "Create component"  2021-08-12  RCSB  
7IT  "Initial release"   2022-06-08  RCSB  
##
