data_9ZJ # _chem_comp.id 9ZJ _chem_comp.name "(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-29 _chem_comp.pdbx_modified_date 2018-04-27 _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 315.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZJ _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 5WBG _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 9ZJ CAK C1 C 0 1 N N N 1.254 -4.556 -2.070 4.765 1.371 -1.189 CAK 9ZJ 1 9ZJ CAL C2 C 0 1 N N N 2.710 -4.588 -1.632 3.921 2.646 -1.132 CAL 9ZJ 2 9ZJ CAS C3 C 0 1 N N N 1.913 -5.879 -1.712 3.322 1.357 -1.696 CAS 9ZJ 3 9ZJ CAF C4 C 0 1 N N N 2.237 -6.739 -2.856 2.320 0.657 -0.875 CAF 9ZJ 4 9ZJ CAG C5 C 0 1 N N N 2.508 -7.457 -3.810 1.521 0.099 -0.220 CAG 9ZJ 5 9ZJ CAU C6 C 0 1 N N S 2.833 -8.318 -4.953 0.519 -0.601 0.601 CAU 9ZJ 6 9ZJ CAT C7 C 0 1 N N N 1.545 -8.902 -5.533 0.449 0.054 1.982 CAT 9ZJ 7 9ZJ FAC F1 F 0 1 N N N 1.676 -9.045 -6.848 0.224 1.427 1.836 FAC 9ZJ 8 9ZJ FAD F2 F 0 1 N N N 1.308 -10.088 -4.981 -0.599 -0.514 2.714 FAD 9ZJ 9 9ZJ FAB F3 F 0 1 N N N 0.531 -8.082 -5.276 1.656 -0.152 2.658 FAB 9ZJ 10 9ZJ OAN O1 O 0 1 N N N 3.563 -8.989 -3.991 0.899 -1.970 0.745 OAN 9ZJ 11 9ZJ CAR C8 C 0 1 N N R 4.986 -9.011 -4.023 0.813 -2.723 -0.471 CAR 9ZJ 12 9ZJ CAA C9 C 0 1 N N N 5.776 -9.675 -2.958 1.651 -2.047 -1.558 CAA 9ZJ 13 9ZJ NAM N1 N 0 1 N N N 5.562 -7.948 -4.791 -0.600 -2.759 -0.882 NAM 9ZJ 14 9ZJ CAP C10 C 0 1 Y N N 4.853 -7.376 -5.852 -1.342 -1.574 -0.782 CAP 9ZJ 15 9ZJ CAQ C11 C 0 1 Y N N 3.480 -7.565 -5.929 -0.828 -0.502 -0.064 CAQ 9ZJ 16 9ZJ CAJ C12 C 0 1 Y N N 2.758 -7.006 -6.976 -1.561 0.666 0.037 CAJ 9ZJ 17 9ZJ CAO C13 C 0 1 Y N N 3.415 -6.256 -7.945 -2.798 0.765 -0.575 CAO 9ZJ 18 9ZJ CL CL1 CL 0 0 N N N 2.522 -5.559 -9.246 -3.713 2.234 -0.443 CL 9ZJ 19 9ZJ CAH C14 C 0 1 Y N N 4.790 -6.066 -7.867 -3.308 -0.303 -1.292 CAH 9ZJ 20 9ZJ CAI C15 C 0 1 Y N N 5.511 -6.627 -6.820 -2.581 -1.474 -1.396 CAI 9ZJ 21 9ZJ H1 H1 H 0 1 N N N 0.999 -4.334 -3.117 5.560 1.327 -1.933 H1 9ZJ 22 9ZJ H2 H2 H 0 1 N N N 0.489 -4.125 -1.407 4.973 0.863 -0.247 H2 9ZJ 23 9ZJ H3 H3 H 0 1 N N N 3.508 -4.388 -2.362 3.574 2.977 -0.153 H3 9ZJ 24 9ZJ H4 H4 H 0 1 N N N 2.999 -4.180 -0.652 4.161 3.441 -1.838 H4 9ZJ 25 9ZJ H5 H5 H 0 1 N N N 1.618 -6.353 -0.764 3.167 1.303 -2.773 H5 9ZJ 26 9ZJ H6 H6 H 0 1 N N N 5.095 -9.801 -4.780 1.175 -3.737 -0.303 H6 9ZJ 27 9ZJ H7 H7 H 0 1 N N N 5.168 -10.460 -2.484 2.642 -1.821 -1.165 H7 9ZJ 28 9ZJ H8 H8 H 0 1 N N N 6.678 -10.126 -3.398 1.744 -2.716 -2.414 H8 9ZJ 29 9ZJ H9 H9 H 0 1 N N N 6.069 -8.932 -2.202 1.165 -1.123 -1.871 H9 9ZJ 30 9ZJ H10 H10 H 0 1 N N N 6.416 -8.301 -5.174 -1.004 -3.576 -1.211 H10 9ZJ 31 9ZJ H11 H11 H 0 1 N N N 1.690 -7.154 -7.037 -1.167 1.502 0.596 H11 9ZJ 32 9ZJ H12 H12 H 0 1 N N N 5.298 -5.482 -8.620 -4.273 -0.222 -1.769 H12 9ZJ 33 9ZJ H13 H13 H 0 1 N N N 6.579 -6.481 -6.759 -2.977 -2.309 -1.956 H13 9ZJ 34 # 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 9ZJ CL CAO SING N N 1 9ZJ CAO CAH DOUB Y N 2 9ZJ CAO CAJ SING Y N 3 9ZJ CAH CAI SING Y N 4 9ZJ CAJ CAQ DOUB Y N 5 9ZJ FAC CAT SING N N 6 9ZJ CAI CAP DOUB Y N 7 9ZJ CAQ CAP SING Y N 8 9ZJ CAQ CAU SING N N 9 9ZJ CAP NAM SING N N 10 9ZJ CAT FAB SING N N 11 9ZJ CAT FAD SING N N 12 9ZJ CAT CAU SING N N 13 9ZJ CAU OAN SING N N 14 9ZJ CAU CAG SING N N 15 9ZJ NAM CAR SING N N 16 9ZJ CAR OAN SING N N 17 9ZJ CAR CAA SING N N 18 9ZJ CAG CAF TRIP N N 19 9ZJ CAF CAS SING N N 20 9ZJ CAK CAS SING N N 21 9ZJ CAK CAL SING N N 22 9ZJ CAS CAL SING N N 23 9ZJ CAK H1 SING N N 24 9ZJ CAK H2 SING N N 25 9ZJ CAL H3 SING N N 26 9ZJ CAL H4 SING N N 27 9ZJ CAS H5 SING N N 28 9ZJ CAR H6 SING N N 29 9ZJ CAA H7 SING N N 30 9ZJ CAA H8 SING N N 31 9ZJ CAA H9 SING N N 32 9ZJ NAM H10 SING N N 33 9ZJ CAJ H11 SING N N 34 9ZJ CAH H12 SING N N 35 9ZJ CAI H13 SING N N 36 # 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 9ZJ SMILES ACDLabs 12.01 "C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F" 9ZJ InChI InChI 1.03 "InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1" 9ZJ InChIKey InChI 1.03 IMPMOBJZWFZYGR-OTYXRUKQSA-N 9ZJ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F" 9ZJ SMILES CACTVS 3.385 "C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F" 9ZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl" 9ZJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl" # 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 9ZJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine" 9ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{S})-6-chloranyl-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ZJ "Create component" 2017-06-29 RCSB 9ZJ "Other modification" 2017-07-13 RCSB 9ZJ "Initial release" 2018-05-02 RCSB #