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 ? ##