data_I1T
#

_chem_comp.id                                   I1T
_chem_comp.name                                 "(1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H21 N2 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-06
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       388.310
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I1T
_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       7TED
_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
I1T  C01  C1   C   0  1  N  N  N  -15.196  -36.043  60.280   2.574  -0.284  -1.120  C01  I1T   1  
I1T  C06  C2   C   0  1  N  N  S  -14.674  -35.062  61.294   2.231  -1.695  -0.598  C06  I1T   2  
I1T  C11  C3   C   0  1  Y  N  N  -16.247  -34.939  65.419  -2.209  -2.737  -0.594  C11  I1T   3  
I1T  C15  C4   C   0  1  Y  N  N  -17.898  -36.707  64.792  -2.117  -0.381  -0.238  C15  I1T   4  
I1T  C16  C5   C   0  1  Y  N  N  -16.659  -35.842  64.494  -1.497  -1.544  -0.665  C16  I1T   5  
I1T  C17  C6   C   0  1  N  N  N  -18.391  -37.741  63.705  -1.388   0.937  -0.296  C17  I1T   6  
I1T  C19  C7   C   0  1  N  N  N  -16.511  -33.792  67.773  -4.289  -4.005  -0.018  C19  I1T   7  
I1T  C20  C8   C   0  1  N  N  N  -13.815  -32.527  61.271   2.480  -2.226   1.827  C20  I1T   8  
I1T  C03  C9   C   0  1  N  N  N  -15.642  -35.955  57.581   4.391   1.384  -0.626  C03  I1T   9  
I1T  C08  C10  C   0  1  N  N  R  -14.270  -33.817  60.536   3.225  -1.997   0.537  C08  I1T  10  
I1T  C12  C11  C   0  1  Y  N  N  -17.009  -34.805  66.748  -3.505  -2.720  -0.101  C12  I1T  11  
I1T  C14  C12  C   0  1  Y  N  N  -18.542  -36.548  65.976  -3.413  -0.444   0.241  C14  I1T  12  
I1T  O21  O1   O   0  1  N  N  N  -13.592  -32.578  62.451   2.582  -3.282   2.403  O21  I1T  13  
I1T  C02  C13  C   0  1  N  N  S  -15.161  -35.349  58.932   4.058  -0.083  -0.725  C02  I1T  14  
I1T  C09  C14  C   0  1  N  N  N  -15.982  -36.050  63.146  -0.086  -1.517  -1.193  C09  I1T  15  
I1T  C10  C15  C   0  1  N  N  N  -15.106  -33.873  59.259   4.136  -0.759   0.666  C10  I1T  16  
I1T  N07  N1   N   1  1  N  N  N  -14.949  -35.027  62.804   0.856  -1.721  -0.084  N07  I1T  17  
I1T  N13  N2   N   1  1  Y  N  N  -18.090  -35.585  66.995  -4.059  -1.591   0.295  N13  I1T  18  
I1T  O04  O2   O   0  1  N  N  N  -14.819  -36.402  56.756   5.490   1.734  -0.233  O04  I1T  19  
I1T  O05  O3   O  -1  1  N  N  N  -16.865  -35.997  57.295   3.560   2.220  -0.939  O05  I1T  20  
I1T  O18  O4   O  -1  1  N  N  N  -15.099  -34.118  65.184  -1.644  -3.903  -1.006  O18  I1T  21  
I1T  O22  O5   O   0  1  N  N  N  -17.606  -38.885  63.838  -2.240   1.974   0.197  O22  I1T  22  
I1T  O24  O6   O   0  1  N  N  N  -16.889  -39.285  61.261  -1.330   3.968  -1.053  O24  I1T  23  
I1T  O25  O7   O   0  1  N  N  N  -16.190  -40.825  63.193  -3.031   4.418   0.756  O25  I1T  24  
I1T  O26  O8   O   0  1  N  N  N  -18.549  -40.773  62.307  -0.580   3.664   1.337  O26  I1T  25  
I1T  P23  P1   P   0  1  N  N  N  -17.314  -39.974  62.599  -1.785   3.516   0.280  P23  I1T  26  
I1T  H1   H1   H   0  1  N  N  N  -16.228  -36.331  60.530   2.458  -0.239  -2.203  H1   I1T  27  
I1T  H2   H2   H   0  1  N  N  N  -14.559  -36.940  60.260   1.944   0.464  -0.638  H2   I1T  28  
I1T  H3   H3   H   0  1  N  N  N  -13.664  -35.491  61.368   2.345  -2.426  -1.398  H3   I1T  29  
I1T  H4   H4   H   0  1  N  N  N  -18.270  -37.316  62.698  -0.490   0.882   0.319  H4   I1T  30  
I1T  H5   H5   H   0  1  N  N  N  -19.449  -37.989  63.873  -1.111   1.154  -1.327  H5   I1T  31  
I1T  H6   H6   H   0  1  N  N  N  -17.003  -32.823  67.601  -4.119  -4.472   0.952  H6   I1T  32  
I1T  H7   H7   H   0  1  N  N  N  -16.748  -34.149  68.786  -5.351  -3.791  -0.137  H7   I1T  33  
I1T  H8   H8   H   0  1  N  N  N  -15.422  -33.673  67.672  -3.963  -4.681  -0.809  H8   I1T  34  
I1T  H9   H9   H   0  1  N  N  N  -13.701  -31.599  60.731   1.856  -1.446   2.236  H9   I1T  35  
I1T  H10  H10  H   0  1  N  N  N  -13.301  -34.149  60.136   3.820  -2.875   0.289  H10  I1T  36  
I1T  H11  H11  H   0  1  N  N  N  -19.417  -37.149  66.178  -3.901   0.460   0.575  H11  I1T  37  
I1T  H12  H12  H   0  1  N  N  N  -14.084  -35.479  58.750   4.720  -0.580  -1.434  H12  I1T  38  
I1T  H13  H13  H   0  1  N  N  N  -16.757  -36.029  62.366   0.042  -2.311  -1.928  H13  I1T  39  
I1T  H14  H14  H   0  1  N  N  N  -15.497  -37.037  63.154   0.108  -0.553  -1.662  H14  I1T  40  
I1T  H15  H15  H   0  1  N  N  N  -14.622  -33.309  58.448   3.761  -0.087   1.438  H15  I1T  41  
I1T  H16  H16  H   0  1  N  N  N  -16.115  -33.472  59.433   5.160  -1.060   0.887  H16  I1T  42  
I1T  H17  H17  H   0  1  N  N  N  -14.105  -35.227  63.301   0.676  -2.614   0.350  H17  I1T  43  
I1T  H21  H21  H   0  1  N  N  N  -15.426  -40.778  62.630  -2.829   5.361   0.829  H21  I1T  44  
I1T  H22  H22  H   0  1  N  N  N  -18.781  -40.675  61.391  -0.808   3.385   2.235  H22  I1T  45  
I1T  H23  H23  H   0  1  N  N  N  -18.578  -35.507  67.864  -4.968  -1.605   0.636  H23  I1T  46  
I1T  H18  H18  H   0  1  N  N  N  -15.281  -34.119  63.061   0.738  -0.986   0.597  H18  I1T  47  
#   #
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
I1T  O04  C03  DOUB  N  N   1  
I1T  O05  C03  SING  N  N   2  
I1T  C03  C02  SING  N  N   3  
I1T  C02  C10  SING  N  N   4  
I1T  C02  C01  SING  N  N   5  
I1T  C10  C08  SING  N  N   6  
I1T  C01  C06  SING  N  N   7  
I1T  C08  C20  SING  N  N   8  
I1T  C08  C06  SING  N  N   9  
I1T  O24  P23  DOUB  N  N  10  
I1T  C20  O21  DOUB  N  N  11  
I1T  C06  N07  SING  N  N  12  
I1T  O26  P23  SING  N  N  13  
I1T  P23  O25  SING  N  N  14  
I1T  P23  O22  SING  N  N  15  
I1T  N07  C09  SING  N  N  16  
I1T  C09  C16  SING  N  N  17  
I1T  C17  O22  SING  N  N  18  
I1T  C17  C15  SING  N  N  19  
I1T  C16  C15  DOUB  Y  N  20  
I1T  C16  C11  SING  Y  N  21  
I1T  C15  C14  SING  Y  N  22  
I1T  O18  C11  SING  N  N  23  
I1T  C11  C12  DOUB  Y  N  24  
I1T  C14  N13  DOUB  Y  N  25  
I1T  C12  N13  SING  Y  N  26  
I1T  C12  C19  SING  N  N  27  
I1T  C01  H1   SING  N  N  28  
I1T  C01  H2   SING  N  N  29  
I1T  C06  H3   SING  N  N  30  
I1T  C17  H4   SING  N  N  31  
I1T  C17  H5   SING  N  N  32  
I1T  C19  H6   SING  N  N  33  
I1T  C19  H7   SING  N  N  34  
I1T  C19  H8   SING  N  N  35  
I1T  C20  H9   SING  N  N  36  
I1T  C08  H10  SING  N  N  37  
I1T  C14  H11  SING  N  N  38  
I1T  C02  H12  SING  N  N  39  
I1T  C09  H13  SING  N  N  40  
I1T  C09  H14  SING  N  N  41  
I1T  C10  H15  SING  N  N  42  
I1T  C10  H16  SING  N  N  43  
I1T  N07  H17  SING  N  N  44  
I1T  O25  H21  SING  N  N  45  
I1T  O26  H22  SING  N  N  46  
I1T  N13  H23  SING  N  N  47  
I1T  N07  H18  SING  N  N  48  
#   #
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
I1T  SMILES            ACDLabs               12.01  "O=P(O)(O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1C=O)C([O-])=O"  
I1T  InChI             InChI                 1.03   "InChI=1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1"  
I1T  InChIKey          InChI                 1.03   QPJGRJWUQOEMOU-KWBADKCTSA-N  
I1T  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-])=O)c1[O-]"  
I1T  SMILES            CACTVS                3.385  "Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][CH]2C[CH](C[CH]2C=O)C([O-])=O)c1[O-]"  
I1T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C(=O)[O-])[O-]"  
I1T  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+]C2CC(CC2C=O)C(=O)[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
I1T  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S,3R,4S)-3-formyl-4-[({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-1-ium-4-yl}methyl)azaniumyl]cyclopentane-1-carboxylate"  
I1T  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},3~{R},4~{S})-3-methanoyl-4-[[2-methyl-3-oxidanidyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylazaniumyl]cyclopentane-1-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I1T  "Create component"  2022-01-06  RCSB  
I1T  "Initial release"   2022-04-06  RCSB  
##
