data_JXA
#

_chem_comp.id                                   JXA
_chem_comp.name                                 "(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H14 Cl2 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-08
_chem_comp.pdbx_modified_date                   2019-06-14
_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                       329.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JXA
_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       6MOZ
_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
JXA  C10   C1   C   0  1  N  N  S  15.039  326.355  -6.565  -5.066  -0.974   0.504  C10   JXA   1  
JXA  C12   C2   C   0  1  N  N  R  15.942  325.167  -6.153  -6.145   0.093   0.780  C12   JXA   2  
JXA  C14   C3   C   0  1  N  N  N  15.422  324.846  -4.716  -5.370   1.422   0.918  C14   JXA   3  
JXA  C18   C4   C   0  1  Y  N  N   7.099  325.340  -4.541   2.935   1.238  -0.115  C18   JXA   4  
JXA  C19   C5   C   0  1  Y  N  N   5.943  325.098  -3.812   4.301   1.082   0.028  C19   JXA   5  
JXA  C02   C6   C   0  1  Y  N  N   6.957  323.195  -2.847   4.028  -1.300   0.127  C02   JXA   6  
JXA  C03   C7   C   0  1  Y  N  N   8.131  323.419  -3.577   2.661  -1.155  -0.015  C03   JXA   7  
JXA  C04   C8   C   0  1  Y  N  N   8.233  324.506  -4.460   2.108   0.118  -0.137  C04   JXA   8  
JXA  C05   C9   C   0  1  Y  N  N   9.439  324.841  -5.269   0.640   0.280  -0.289  C05   JXA   9  
JXA  C06   C10  C   0  1  Y  N  N  10.752  324.311  -5.285  -0.295  -0.715  -0.328  C06   JXA  10  
JXA  C08   C11  C   0  1  N  N  N  12.895  324.861  -6.598  -2.790  -0.766  -0.569  C08   JXA  11  
JXA  C09   C12  C   0  1  N  N  R  13.696  325.991  -5.878  -3.730  -0.200   0.499  C09   JXA  12  
JXA  C21   C13  C   0  1  Y  N  N   5.827  324.011  -2.937   4.846  -0.184   0.148  C21   JXA  13  
JXA  N07   N1   N   0  1  Y  N  N  11.482  325.021  -6.257  -1.489  -0.099  -0.477  N07   JXA  14  
JXA  N15   N2   N   0  1  N  N  N  14.113  325.563  -4.528  -4.108   1.198   0.168  N15   JXA  15  
JXA  N16   N3   N   0  1  Y  N  N  10.646  325.952  -6.768  -1.291   1.171  -0.524  N16   JXA  16  
JXA  N17   N4   N   0  1  Y  N  N   9.501  325.867  -6.239  -0.037   1.436  -0.410  N17   JXA  17  
JXA  O11   O1   O   0  1  N  N  N  14.957  326.463  -8.005  -5.289  -1.589  -0.766  O11   JXA  18  
JXA  O13   O2   O   0  1  N  N  N  15.775  324.129  -7.062  -7.063   0.165  -0.313  O13   JXA  19  
JXA  CL01  CL1  CL  0  0  N  N  N   6.884  321.807  -1.764   4.720  -2.885   0.279  CL01  JXA  20  
JXA  CL20  CL2  CL  0  0  N  N  N   4.567  326.240  -4.020   5.334   2.477   0.055  CL20  JXA  21  
JXA  H1    H1   H   0  1  N  N  N  15.433  327.283  -6.125  -5.065  -1.724   1.294  H1    JXA  22  
JXA  H2    H2   H   0  1  N  N  N  16.989  325.501  -6.097  -6.674  -0.134   1.705  H2    JXA  23  
JXA  H3    H3   H   0  1  N  N  N  15.274  323.762  -4.606  -5.937   2.240   0.473  H3    JXA  24  
JXA  H4    H4   H   0  1  N  N  N  16.150  325.194  -3.968  -5.158   1.631   1.966  H4    JXA  25  
JXA  H5    H5   H   0  1  N  N  N   7.131  326.199  -5.195   2.510   2.227  -0.204  H5    JXA  26  
JXA  H6    H6   H   0  1  N  N  N   8.968  322.747  -3.459   2.024  -2.026  -0.031  H6    JXA  27  
JXA  H7    H7   H   0  1  N  N  N  11.125  323.509  -4.665  -0.116  -1.777  -0.255  H7    JXA  28  
JXA  H8    H8   H   0  1  N  N  N  13.252  323.877  -6.260  -2.662  -1.836  -0.409  H8    JXA  29  
JXA  H9    H9   H   0  1  N  N  N  13.028  324.945  -7.687  -3.218  -0.594  -1.556  H9    JXA  30  
JXA  H10   H10  H   0  1  N  N  N  13.068  326.891  -5.814  -3.259  -0.247   1.481  H10   JXA  31  
JXA  H11   H11  H   0  1  N  N  N   4.927  323.817  -2.372   5.914  -0.302   0.258  H11   JXA  32  
JXA  H12   H12  H   0  1  N  N  N  14.233  326.357  -3.932  -3.392   1.845   0.463  H12   JXA  33  
JXA  H14   H14  H   0  1  N  N  N  14.399  327.196  -8.237  -6.135  -2.052  -0.836  H14   JXA  34  
JXA  H15   H15  H   0  1  N  N  N  16.328  323.397  -6.813  -7.764   0.820  -0.195  H15   JXA  35  
#   #
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
JXA  O11   C10   SING  N  N   1  
JXA  O13   C12   SING  N  N   2  
JXA  N16   N07   SING  Y  N   3  
JXA  N16   N17   DOUB  Y  N   4  
JXA  C08   N07   SING  N  N   5  
JXA  C08   C09   SING  N  N   6  
JXA  C10   C12   SING  N  N   7  
JXA  C10   C09   SING  N  N   8  
JXA  N07   C06   SING  Y  N   9  
JXA  N17   C05   SING  Y  N  10  
JXA  C12   C14   SING  N  N  11  
JXA  C09   N15   SING  N  N  12  
JXA  C06   C05   DOUB  Y  N  13  
JXA  C05   C04   SING  N  N  14  
JXA  C14   N15   SING  N  N  15  
JXA  C18   C04   DOUB  Y  N  16  
JXA  C18   C19   SING  Y  N  17  
JXA  C04   C03   SING  Y  N  18  
JXA  CL20  C19   SING  N  N  19  
JXA  C19   C21   DOUB  Y  N  20  
JXA  C03   C02   DOUB  Y  N  21  
JXA  C21   C02   SING  Y  N  22  
JXA  C02   CL01  SING  N  N  23  
JXA  C10   H1    SING  N  N  24  
JXA  C12   H2    SING  N  N  25  
JXA  C14   H3    SING  N  N  26  
JXA  C14   H4    SING  N  N  27  
JXA  C18   H5    SING  N  N  28  
JXA  C03   H6    SING  N  N  29  
JXA  C06   H7    SING  N  N  30  
JXA  C08   H8    SING  N  N  31  
JXA  C08   H9    SING  N  N  32  
JXA  C09   H10   SING  N  N  33  
JXA  C21   H11   SING  N  N  34  
JXA  N15   H12   SING  N  N  35  
JXA  O11   H14   SING  N  N  36  
JXA  O13   H15   SING  N  N  37  
#   #
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
JXA  SMILES            ACDLabs               12.01  "C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O"  
JXA  InChI             InChI                 1.03   "InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1"  
JXA  InChIKey          InChI                 1.03   QVWPLFTVMWIDFF-UPJWGTAASA-N  
JXA  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O"  
JXA  SMILES            CACTVS                3.385  "O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O"  
JXA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O"  
JXA  SMILES            "OpenEye OEToolkits"  2.0.6  "c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)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
JXA  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol"  
JXA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R},3~{S},4~{R})-2-[[4-[3,5-bis(chloranyl)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JXA  "Create component"  2018-10-08  RCSB  
JXA  "Initial release"   2019-06-19  RCSB  
##
