data_XC3
#

_chem_comp.id                                   XC3
_chem_comp.name                                 "[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H21 B N3 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-12-19
_chem_comp.pdbx_modified_date                   2019-12-06
_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                       302.112
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XC3
_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       6QAF
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
XC3  O21  O1   O  0  1  N  N  N   5.752  -21.849   7.422   2.677  -2.693   0.054  O21  XC3   1  
XC3  C17  C1   C  0  1  N  N  N   5.819  -23.069   7.280   2.977  -1.518   0.031  C17  XC3   2  
XC3  C18  C2   C  0  1  N  N  S   6.715  -23.929   8.139   4.410  -1.102   0.242  C18  XC3   3  
XC3  N20  N1   N  0  1  N  N  N   8.090  -23.401   8.042   5.241  -2.295   0.452  N20  XC3   4  
XC3  C19  C3   C  0  1  N  N  N   6.230  -23.920   9.589   4.907  -0.344  -0.991  C19  XC3   5  
XC3  N2   N2   N  0  1  N  N  N   5.080  -23.671   6.358   2.029  -0.586  -0.188  N2   XC3   6  
XC3  C3   C4   C  0  1  N  N  N   5.546  -24.811   5.564   2.198   0.885  -0.252  C3   XC3   7  
XC3  C4   C5   C  0  1  N  N  R   4.318  -25.225   4.766   0.957   1.452   0.470  C4   XC3   8  
XC3  N13  N3   N  0  1  N  N  N   4.693  -25.203   3.332   1.267   1.722   1.880  N13  XC3   9  
XC3  C14  C6   C  0  1  N  N  N   3.882  -26.628   5.155   0.478   2.708  -0.211  C14  XC3  10  
XC3  O16  O2   O  0  1  N  N  N   3.713  -26.885   6.383  -0.278   3.590   0.462  O16  XC3  11  
XC3  O15  O3   O  0  1  N  N  N   3.734  -27.503   4.227   0.775   2.922  -1.362  O15  XC3  12  
XC3  C5   C7   C  0  1  N  N  S   3.262  -24.144   5.005  -0.110   0.342   0.359  C5   XC3  13  
XC3  C1   C8   C  0  1  N  N  N   3.616  -23.513   6.337   0.582  -0.799  -0.426  C1   XC3  14  
XC3  C6   C9   C  0  1  N  N  N   1.842  -24.708   4.984  -1.331   0.853  -0.409  C6   XC3  15  
XC3  C7   C10  C  0  1  N  N  N   0.776  -23.613   5.146  -2.404  -0.206  -0.407  C7   XC3  16  
XC3  C8   C11  C  0  1  N  N  N  -0.680  -24.051   5.068  -3.604   0.080   0.034  C8   XC3  17  
XC3  B9   B1   B  1  1  N  N  N  -1.749  -22.906   4.819  -4.712  -1.013   0.036  B9   XC3  18  
XC3  O12  O4   O  0  1  N  N  N  -1.582  -22.270   3.504  -5.758  -0.602  -0.742  O12  XC3  19  
XC3  O11  O5   O  0  1  N  N  N  -1.627  -21.879   5.880  -4.203  -2.179  -0.463  O11  XC3  20  
XC3  O10  O6   O  0  1  N  N  N  -3.129  -23.422   4.763  -5.148  -1.216   1.316  O10  XC3  21  
XC3  H1   H1   H  0  1  N  N  N   6.690  -24.962   7.763   4.475  -0.455   1.116  H1   XC3  22  
XC3  H2   H2   H  0  1  N  N  N   8.702  -23.957   8.605   6.207  -2.041   0.595  H2   XC3  23  
XC3  H3   H3   H  0  1  N  N  N   8.393  -23.433   7.089   4.893  -2.846   1.221  H3   XC3  24  
XC3  H5   H5   H  0  1  N  N  N   6.892  -24.550  10.201   4.841  -0.991  -1.866  H5   XC3  25  
XC3  H6   H6   H  0  1  N  N  N   6.245  -22.890   9.974   4.290   0.541  -1.147  H6   XC3  26  
XC3  H7   H7   H  0  1  N  N  N   5.204  -24.314   9.635   5.943  -0.043  -0.839  H7   XC3  27  
XC3  H8   H8   H  0  1  N  N  N   5.884  -25.630   6.216   3.109   1.185   0.266  H8   XC3  28  
XC3  H9   H9   H  0  1  N  N  N   6.366  -24.513   4.894   2.223   1.220  -1.288  H9   XC3  29  
XC3  H10  H10  H  0  1  N  N  N   5.384  -25.904   3.157   1.964   2.447   1.964  H10  XC3  30  
XC3  H11  H11  H  0  1  N  N  N   3.884  -25.385   2.773   0.433   1.962   2.394  H11  XC3  31  
XC3  H13  H13  H  0  1  N  N  N   3.469  -27.797   6.485  -0.561   4.381  -0.017  H13  XC3  32  
XC3  H14  H14  H  0  1  N  N  N   3.351  -23.383   4.216  -0.402  -0.003   1.351  H14  XC3  33  
XC3  H15  H15  H  0  1  N  N  N   3.326  -22.452   6.369   0.350  -0.723  -1.489  H15  XC3  34  
XC3  H16  H16  H  0  1  N  N  N   3.142  -24.048   7.173   0.275  -1.769  -0.037  H16  XC3  35  
XC3  H17  H17  H  0  1  N  N  N   1.679  -25.221   4.024  -1.710   1.755   0.070  H17  XC3  36  
XC3  H18  H18  H  0  1  N  N  N   1.736  -25.429   5.808  -1.045   1.079  -1.436  H18  XC3  37  
XC3  H19  H19  H  0  1  N  N  N   1.047  -22.580   5.308  -2.183  -1.199  -0.768  H19  XC3  38  
XC3  H20  H20  H  0  1  N  N  N  -0.969  -25.086   5.176  -3.824   1.073   0.396  H20  XC3  39  
XC3  H21  H21  H  0  1  N  N  N  -0.709  -21.900   3.439  -6.487  -1.236  -0.787  H21  XC3  40  
XC3  H22  H22  H  0  1  N  N  N  -1.735  -22.288   6.731  -3.874  -2.109  -1.369  H22  XC3  41  
XC3  H23  H23  H  0  1  N  N  N  -3.338  -23.858   5.581  -5.523  -0.429   1.734  H23  XC3  42  
#   #
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
XC3  N13  C4   SING  N  N   1  
XC3  O12  B9   SING  N  N   2  
XC3  O15  C14  DOUB  N  N   3  
XC3  O10  B9   SING  N  N   4  
XC3  C4   C5   SING  N  N   5  
XC3  C4   C14  SING  N  N   6  
XC3  C4   C3   SING  N  N   7  
XC3  B9   C8   SING  N  N   8  
XC3  B9   O11  SING  N  N   9  
XC3  C6   C5   SING  N  N  10  
XC3  C6   C7   SING  N  N  11  
XC3  C5   C1   SING  N  N  12  
XC3  C8   C7   DOUB  N  E  13  
XC3  C14  O16  SING  N  N  14  
XC3  C3   N2   SING  N  N  15  
XC3  C1   N2   SING  N  N  16  
XC3  N2   C17  SING  N  N  17  
XC3  C17  O21  DOUB  N  N  18  
XC3  C17  C18  SING  N  N  19  
XC3  N20  C18  SING  N  N  20  
XC3  C18  C19  SING  N  N  21  
XC3  C18  H1   SING  N  N  22  
XC3  N20  H2   SING  N  N  23  
XC3  N20  H3   SING  N  N  24  
XC3  C19  H5   SING  N  N  25  
XC3  C19  H6   SING  N  N  26  
XC3  C19  H7   SING  N  N  27  
XC3  C3   H8   SING  N  N  28  
XC3  C3   H9   SING  N  N  29  
XC3  N13  H10  SING  N  N  30  
XC3  N13  H11  SING  N  N  31  
XC3  O16  H13  SING  N  N  32  
XC3  C5   H14  SING  N  N  33  
XC3  C1   H15  SING  N  N  34  
XC3  C1   H16  SING  N  N  35  
XC3  C6   H17  SING  N  N  36  
XC3  C6   H18  SING  N  N  37  
XC3  C7   H19  SING  N  N  38  
XC3  C8   H20  SING  N  N  39  
XC3  O12  H21  SING  N  N  40  
XC3  O11  H22  SING  N  N  41  
XC3  O10  H23  SING  N  N  42  
#   #
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
XC3  InChI             InChI                 1.03   "InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1"  
XC3  InChIKey          InChI                 1.03   JFMLTOXMMAUHPB-JXWNCEHVSA-N  
XC3  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O"  
XC3  SMILES            CACTVS                3.385  "C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O"  
XC3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[B+](/C=C/C[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O"  
XC3  SMILES            "OpenEye OEToolkits"  2.0.6  "[B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          XC3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XC3  "Create component"  2018-12-19  EBI   
XC3  "Initial release"   2019-12-11  RCSB  
##
