data_J6N
#

_chem_comp.id                                   J6N
_chem_comp.name                                 "(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 Cl N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-07
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       315.754
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J6N
_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       6QMD
_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
J6N  N3   N1   N   0  1  Y  N  N   2.955  65.013  29.150  -4.455   2.017  -0.963  N3   J6N   1  
J6N  C5   C1   C   0  1  Y  N  N   4.775  64.826  27.952  -2.683   0.779  -0.922  C5   J6N   2  
J6N  C6   C2   C   0  1  Y  N  N   5.837  64.434  27.108  -1.591  -0.052  -1.205  C6   J6N   3  
J6N  C7   C3   C   0  1  Y  N  N   6.919  65.304  26.898  -0.746  -0.427  -0.201  C7   J6N   4  
J6N  C8   C4   C   0  1  Y  N  N   6.925  66.549  27.536  -0.956   0.005   1.102  C8   J6N   5  
J6N  C10  C5   C   0  1  Y  N  N   4.814  66.063  28.564  -2.890   1.213   0.399  C10  J6N   6  
J6N  C13  C6   C   0  1  N  N  N   7.763  63.934  24.881   0.420  -2.519   0.442  C13  J6N   7  
J6N  C20  C7   C   0  1  Y  N  N  11.266  63.532  28.503   4.059   0.873  -0.013  C20  J6N   8  
J6N  C22  C8   C   0  1  Y  N  N   9.998  63.038  28.671   3.664   0.464  -1.275  C22  J6N   9  
J6N  C1   C9   C   0  1  N  N  N   3.213  67.244  30.141  -4.637   2.685   1.506  C1   J6N  10  
J6N  N2   N2   N   0  1  Y  N  N   3.687  66.158  29.295  -4.017   2.000   0.369  N2   J6N  11  
J6N  N4   N3   N   0  1  Y  N  N   3.623  64.206  28.331  -3.664   1.303  -1.684  N4   J6N  12  
J6N  C9   C10  C   0  1  Y  N  N   5.883  66.939  28.367  -2.014   0.816   1.404  C9   J6N  13  
J6N  C11  C11  C   0  1  N  N  R   8.086  64.926  25.999   0.427  -1.321  -0.510  C11  J6N  14  
J6N  C14  C12  C   0  1  N  N  N   6.625  64.380  23.977  -0.802  -3.361   0.182  C14  J6N  15  
J6N  O15  O1   O   0  1  N  N  N   5.871  63.487  23.534  -1.587  -3.036  -0.677  O15  J6N  16  
J6N  O16  O2   O   0  1  N  N  N   6.513  65.604  23.733  -1.019  -4.471   0.904  O16  J6N  17  
J6N  C17  C13  C   0  1  Y  N  N   9.225  64.441  26.878   1.708  -0.547  -0.335  C17  J6N  18  
J6N  C18  C14  C   0  1  Y  N  N  10.519  64.929  26.726   2.107  -0.148   0.927  C18  J6N  19  
J6N  C19  C15  C   0  1  Y  N  N  11.540  64.472  27.540   3.279   0.566   1.088  C19  J6N  20  
J6N  CL   CL1  CL  0  0  N  N  N  12.549  62.956  29.528   5.535   1.764   0.189  CL   J6N  21  
J6N  C23  C16  C   0  1  Y  N  N   8.977  63.489  27.862   2.489  -0.245  -1.435  C23  J6N  22  
J6N  H27  H1   H   0  1  N  N  N   5.817  63.468  26.625  -1.418  -0.394  -2.215  H27  J6N  23  
J6N  H28  H2   H   0  1  N  N  N   7.756  67.220  27.379  -0.277  -0.302   1.883  H28  J6N  24  
J6N  H31  H3   H   0  1  N  N  N   7.486  62.973  25.339   1.316  -3.118   0.279  H31  J6N  25  
J6N  H30  H4   H   0  1  N  N  N   8.664  63.800  24.264   0.403  -2.163   1.473  H30  J6N  26  
J6N  H34  H5   H   0  1  N  N  N   9.800  62.299  29.433   4.274   0.700  -2.134  H34  J6N  27  
J6N  H24  H6   H   0  1  N  N  N   2.246  66.968  30.586  -5.373   2.027   1.969  H24  J6N  28  
J6N  H25  H7   H   0  1  N  N  N   3.944  67.431  30.941  -3.871   2.944   2.236  H25  J6N  29  
J6N  H26  H8   H   0  1  N  N  N   3.091  68.154  29.535  -5.129   3.593   1.158  H26  J6N  30  
J6N  H29  H9   H   0  1  N  N  N   5.899  67.904  28.853  -2.170   1.147   2.420  H29  J6N  31  
J6N  H12  H10  H   0  1  N  N  N   8.428  65.852  25.513   0.354  -1.675  -1.539  H12  J6N  32  
J6N  H1   H11  H   0  1  N  N  N   5.768  65.746  23.161  -1.816  -4.978   0.701  H1   J6N  33  
J6N  H32  H12  H   0  1  N  N  N  10.728  65.669  25.968   1.501  -0.391   1.787  H32  J6N  34  
J6N  H33  H13  H   0  1  N  N  N  12.544  64.851  27.419   3.587   0.885   2.073  H33  J6N  35  
J6N  H35  H14  H   0  1  N  N  N   7.978  63.101  27.993   2.177  -0.558  -2.421  H35  J6N  36  
#   #
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
J6N  O15  C14  DOUB  N  N   1  
J6N  O16  C14  SING  N  N   2  
J6N  C14  C13  SING  N  N   3  
J6N  C13  C11  SING  N  N   4  
J6N  C11  C17  SING  N  N   5  
J6N  C11  C7   SING  N  N   6  
J6N  C18  C17  DOUB  Y  N   7  
J6N  C18  C19  SING  Y  N   8  
J6N  C17  C23  SING  Y  N   9  
J6N  C7   C6   DOUB  Y  N  10  
J6N  C7   C8   SING  Y  N  11  
J6N  C6   C5   SING  Y  N  12  
J6N  C8   C9   DOUB  Y  N  13  
J6N  C19  C20  DOUB  Y  N  14  
J6N  C23  C22  DOUB  Y  N  15  
J6N  C5   N4   SING  Y  N  16  
J6N  C5   C10  DOUB  Y  N  17  
J6N  N4   N3   DOUB  Y  N  18  
J6N  C9   C10  SING  Y  N  19  
J6N  C20  C22  SING  Y  N  20  
J6N  C20  CL   SING  N  N  21  
J6N  C10  N2   SING  Y  N  22  
J6N  N3   N2   SING  Y  N  23  
J6N  N2   C1   SING  N  N  24  
J6N  C6   H27  SING  N  N  25  
J6N  C8   H28  SING  N  N  26  
J6N  C13  H31  SING  N  N  27  
J6N  C13  H30  SING  N  N  28  
J6N  C22  H34  SING  N  N  29  
J6N  C1   H24  SING  N  N  30  
J6N  C1   H25  SING  N  N  31  
J6N  C1   H26  SING  N  N  32  
J6N  C9   H29  SING  N  N  33  
J6N  C11  H12  SING  N  N  34  
J6N  O16  H1   SING  N  N  35  
J6N  C18  H32  SING  N  N  36  
J6N  C19  H33  SING  N  N  37  
J6N  C23  H35  SING  N  N  38  
#   #
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
J6N  InChI             InChI                 1.03   "InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1"  
J6N  InChIKey          InChI                 1.03   LCHKWRPFWJXZAW-CYBMUJFWSA-N  
J6N  SMILES_CANONICAL  CACTVS                3.385  "Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3"  
J6N  SMILES            CACTVS                3.385  "Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3"  
J6N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl"  
J6N  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          J6N
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J6N  "Create component"  2019-02-07  RCSB  
J6N  "Initial release"   2019-04-24  RCSB  
##
