data_JTB
#

_chem_comp.id                                   JTB
_chem_comp.name                                 "4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H6 Cl N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MMG-0358
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-26
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       195.606
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JTB
_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       6R63
_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
JTB  N1   N1   N   0  1  Y  N  N  -14.237  29.236  -32.997   3.736   0.448   0.007  N1   JTB   1  
JTB  N3   N2   N   0  1  Y  N  N  -12.942  29.133  -32.542   2.745  -0.372   0.016  N3   JTB   2  
JTB  C4   C1   C   0  1  Y  N  N   -8.880  30.776  -29.852  -2.352  -1.200   0.013  C4   JTB   3  
JTB  C5   C2   C   0  1  Y  N  N   -9.794  31.825  -29.832  -1.282  -2.075   0.014  C5   JTB   4  
JTB  C6   C3   C   0  1  Y  N  N  -11.040  31.699  -30.422   0.014  -1.587   0.014  C6   JTB   5  
JTB  C7   C4   C   0  1  Y  N  N  -10.448  29.463  -31.060  -0.848   0.667   0.001  C7   JTB   6  
JTB  C8   C5   C   0  1  Y  N  N   -9.206  29.580  -30.471  -2.136   0.167   0.006  C8   JTB   7  
JTB  C1   C6   C   0  1  Y  N  N  -13.828  31.030  -31.702   2.015   1.676  -0.009  C1   JTB   8  
JTB  C2   C7   C   0  1  Y  N  N  -12.688  30.239  -31.731   1.622   0.325   0.007  C2   JTB   9  
JTB  C3   C8   C   0  1  Y  N  N  -11.357  30.500  -31.040   0.236  -0.207   0.013  C3   JTB  10  
JTB  N2   N3   N   0  1  Y  N  N  -14.797  30.424  -32.456   3.327   1.666  -0.008  N2   JTB  11  
JTB  O1   O1   O   0  1  N  N  N  -11.935  32.780  -30.384   1.066  -2.447   0.016  O1   JTB  12  
JTB  CL1  CL1  CL  0  0  N  N  N   -8.064  28.202  -30.525  -3.487   1.257  -0.009  CL1  JTB  13  
JTB  H1   H1   H   0  1  N  N  N  -14.701  28.589  -33.602   4.669   0.181   0.014  H1   JTB  14  
JTB  H2   H2   H   0  1  N  N  N   -7.914  30.894  -29.384  -3.362  -1.585   0.013  H2   JTB  15  
JTB  H3   H3   H   0  1  N  N  N   -9.527  32.753  -29.348  -1.457  -3.141   0.015  H3   JTB  16  
JTB  H4   H4   H   0  1  N  N  N  -10.715  28.537  -31.548  -0.682   1.734  -0.013  H4   JTB  17  
JTB  H5   H5   H   0  1  N  N  N  -13.933  31.966  -31.174   1.370   2.542  -0.020  H5   JTB  18  
JTB  H6   H6   H   0  1  N  N  N  -11.536  33.506  -29.919   1.371  -2.697  -0.867  H6   JTB  19  
#   #
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
JTB  N1   N3  SING  Y  N   1  
JTB  N1   N2  SING  Y  N   2  
JTB  N3   C2  DOUB  Y  N   3  
JTB  N2   C1  DOUB  Y  N   4  
JTB  C2   C1  SING  Y  N   5  
JTB  C2   C3  SING  N  N   6  
JTB  C7   C3  DOUB  Y  N   7  
JTB  C7   C8  SING  Y  N   8  
JTB  C3   C6  SING  Y  N   9  
JTB  CL1  C8  SING  N  N  10  
JTB  C8   C4  DOUB  Y  N  11  
JTB  C6   O1  SING  N  N  12  
JTB  C6   C5  DOUB  Y  N  13  
JTB  C4   C5  SING  Y  N  14  
JTB  N1   H1  SING  N  N  15  
JTB  C4   H2  SING  N  N  16  
JTB  C5   H3  SING  N  N  17  
JTB  C7   H4  SING  N  N  18  
JTB  C1   H5  SING  N  N  19  
JTB  O1   H6  SING  N  N  20  
#   #
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
JTB  InChI             InChI                 1.03   "InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)"  
JTB  InChIKey          InChI                 1.03   NBDFMTBYKCBTSW-UHFFFAOYSA-N  
JTB  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(Cl)cc1c2cn[nH]n2"  
JTB  SMILES            CACTVS                3.385  "Oc1ccc(Cl)cc1c2cn[nH]n2"  
JTB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)c2cn[nH]n2)O"  
JTB  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)c2cn[nH]n2)O"  
#
_pdbx_chem_comp_identifier.comp_id          JTB
_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       "4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JTB  "Create component"  2019-03-26  RCSB  
JTB  "Initial release"   2019-10-02  RCSB  
JTB  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     JTB
_pdbx_chem_comp_synonyms.name        MMG-0358
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
