data_HDJ # _chem_comp.id HDJ _chem_comp.name "(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2018-07-06 _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 316.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDJ _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 6DWE _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 HDJ C11 C1 C 0 1 Y N N 61.684 -10.537 22.131 4.706 1.153 -0.037 C11 HDJ 1 HDJ C12 C2 C 0 1 Y N N 63.018 -10.386 22.502 3.333 1.268 0.084 C12 HDJ 2 HDJ C13 C3 C 0 1 N N S 69.593 -10.877 23.266 -3.186 0.576 0.530 C13 HDJ 3 HDJ C14 C4 C 0 1 N N R 70.117 -10.145 24.492 -3.933 -0.754 0.326 C14 HDJ 4 HDJ C16 C5 C 0 1 N N N 69.203 -9.127 25.152 -3.073 -1.991 0.597 C16 HDJ 5 HDJ C17 C6 C 0 1 N N N 71.380 -10.841 21.599 -5.181 1.713 -0.516 C17 HDJ 6 HDJ C1 C7 C 0 1 Y N N 67.171 -11.340 23.702 -0.876 0.795 1.465 C1 HDJ 7 HDJ C10 C8 C 0 1 Y N N 61.357 -11.215 20.962 5.285 -0.090 -0.218 C10 HDJ 8 HDJ C15 C9 C 0 1 N N R 70.476 -10.010 22.397 -3.888 1.052 -0.756 C15 HDJ 9 HDJ C2 C10 C 0 1 Y N N 68.159 -10.831 22.867 -1.690 0.459 0.399 C2 HDJ 10 HDJ C3 C11 C 0 1 Y N N 67.797 -10.352 21.607 -1.135 0.014 -0.788 C3 HDJ 11 HDJ C35 C12 C 0 1 N N N 59.923 -11.388 20.544 6.782 -0.208 -0.349 C35 HDJ 12 HDJ C4 C13 C 0 1 Y N N 66.464 -10.337 21.196 0.235 -0.095 -0.914 C4 HDJ 13 HDJ C5 C14 C 0 1 Y N N 65.472 -10.808 22.054 1.060 0.243 0.158 C5 HDJ 14 HDJ C6 C15 C 0 1 Y N N 65.840 -11.324 23.294 0.495 0.695 1.349 C6 HDJ 15 HDJ C7 C16 C 0 1 Y N N 64.027 -10.886 21.689 2.533 0.126 0.029 C7 HDJ 16 HDJ C8 C17 C 0 1 Y N N 63.688 -11.583 20.535 3.125 -1.125 -0.148 C8 HDJ 17 HDJ C9 C18 C 0 1 Y N N 62.361 -11.741 20.165 4.497 -1.225 -0.278 C9 HDJ 18 HDJ F1 F1 F 0 1 N N N 63.313 -9.726 23.633 2.769 2.483 0.256 F1 HDJ 19 HDJ F2 F2 F 0 1 N N N 64.643 -12.103 19.743 2.356 -2.235 -0.203 F2 HDJ 20 HDJ F3 F3 F 0 1 N N N 68.794 -8.193 24.239 -3.836 -3.145 0.387 F3 HDJ 21 HDJ N1 N1 N 0 1 N N N 71.089 -9.447 23.627 -4.006 -0.381 -1.103 N1 HDJ 22 HDJ N2 N2 N 0 1 N N N 72.072 -11.511 20.960 -6.179 2.223 -0.330 N2 HDJ 23 HDJ H1 H1 H 0 1 N N N 60.902 -10.127 22.753 5.327 2.035 0.005 H1 HDJ 24 HDJ H2 H2 H 0 1 N N N 69.960 -11.914 23.262 -3.493 1.119 1.424 H2 HDJ 25 HDJ H3 H3 H 0 1 N N N 70.589 -10.823 25.218 -4.903 -0.794 0.822 H3 HDJ 26 HDJ H4 H4 H 0 1 N N N 69.747 -8.625 25.966 -2.217 -1.993 -0.078 H4 HDJ 27 HDJ H5 H5 H 0 1 N N N 68.322 -9.643 25.563 -2.722 -1.970 1.629 H5 HDJ 28 HDJ H6 H6 H 0 1 N N N 67.436 -11.748 24.666 -1.315 1.142 2.389 H6 HDJ 29 HDJ H7 H7 H 0 1 N N N 69.912 -9.271 21.808 -3.240 1.617 -1.426 H7 HDJ 30 HDJ H8 H8 H 0 1 N N N 68.562 -9.987 20.938 -1.775 -0.248 -1.617 H8 HDJ 31 HDJ H9 H9 H 0 1 N N N 59.526 -12.321 20.971 7.223 -0.347 0.638 H9 HDJ 32 HDJ H10 H10 H 0 1 N N N 59.330 -10.536 20.908 7.025 -1.063 -0.979 H10 HDJ 33 HDJ H11 H11 H 0 1 N N N 59.864 -11.433 19.447 7.180 0.701 -0.800 H11 HDJ 34 HDJ H12 H12 H 0 1 N N N 66.202 -9.962 20.218 0.668 -0.443 -1.840 H12 HDJ 35 HDJ H13 H13 H 0 1 N N N 65.079 -11.719 23.951 1.130 0.958 2.183 H13 HDJ 36 HDJ H14 H14 H 0 1 N N N 62.111 -12.272 19.259 4.956 -2.193 -0.415 H14 HDJ 37 HDJ H15 H15 H 0 1 N N N 72.035 -9.736 23.772 -4.918 -0.586 -1.484 H15 HDJ 38 # 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 HDJ F2 C8 SING N N 1 HDJ C9 C8 DOUB Y N 2 HDJ C9 C10 SING Y N 3 HDJ C8 C7 SING Y N 4 HDJ C35 C10 SING N N 5 HDJ N2 C17 TRIP N N 6 HDJ C10 C11 DOUB Y N 7 HDJ C4 C3 DOUB Y N 8 HDJ C4 C5 SING Y N 9 HDJ C17 C15 SING N N 10 HDJ C3 C2 SING Y N 11 HDJ C7 C5 SING N N 12 HDJ C7 C12 DOUB Y N 13 HDJ C5 C6 DOUB Y N 14 HDJ C11 C12 SING Y N 15 HDJ C15 C13 SING N N 16 HDJ C15 N1 SING N N 17 HDJ C12 F1 SING N N 18 HDJ C2 C13 SING N N 19 HDJ C2 C1 DOUB Y N 20 HDJ C13 C14 SING N N 21 HDJ C6 C1 SING Y N 22 HDJ N1 C14 SING N N 23 HDJ F3 C16 SING N N 24 HDJ C14 C16 SING N N 25 HDJ C11 H1 SING N N 26 HDJ C13 H2 SING N N 27 HDJ C14 H3 SING N N 28 HDJ C16 H4 SING N N 29 HDJ C16 H5 SING N N 30 HDJ C1 H6 SING N N 31 HDJ C15 H7 SING N N 32 HDJ C3 H8 SING N N 33 HDJ C35 H9 SING N N 34 HDJ C35 H10 SING N N 35 HDJ C35 H11 SING N N 36 HDJ C4 H12 SING N N 37 HDJ C6 H13 SING N N 38 HDJ C9 H14 SING N N 39 HDJ N1 H15 SING N N 40 # 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 HDJ SMILES ACDLabs 12.01 "c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F" HDJ InChI InChI 1.03 "InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1" HDJ InChIKey InChI 1.03 OZFKPHFHTNQIQS-XYJFISCASA-N HDJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N" HDJ SMILES CACTVS 3.385 "Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N" HDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F" HDJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F" # 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 HDJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" HDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R})-3-[4-[2,6-bis(fluoranyl)-4-methyl-phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDJ "Create component" 2018-06-27 RCSB HDJ "Initial release" 2018-07-11 RCSB #