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 ##