data_UCZ # _chem_comp.id UCZ _chem_comp.name "(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-13 _chem_comp.pdbx_modified_date 2019-06-07 _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 291.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UCZ _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 6A16 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 UCZ C01 C1 C 0 1 N N N 8.425 -16.913 21.617 -0.997 1.688 1.749 C01 UCZ 1 UCZ C02 C2 C 0 1 N N N 8.426 -17.550 20.228 -1.401 1.934 0.294 C02 UCZ 2 UCZ C03 C3 C 0 1 N N N 9.207 -16.678 19.237 -2.927 1.925 0.180 C03 UCZ 3 UCZ C04 C4 C 0 1 N N N 6.975 -17.622 19.753 -0.864 3.292 -0.162 C04 UCZ 4 UCZ C05 C5 C 0 1 N N S 8.983 -18.982 20.223 -0.817 0.831 -0.591 C05 UCZ 5 UCZ C06 C6 C 0 1 N N N 10.497 -19.103 20.491 -1.198 -0.516 -0.032 C06 UCZ 6 UCZ C07 C7 C 0 1 N N N 11.400 -19.494 19.599 -0.255 -1.330 0.446 C07 UCZ 7 UCZ C08 C8 C 0 1 Y N N 11.028 -19.852 18.169 1.171 -0.980 0.292 C08 UCZ 8 UCZ C09 C9 C 0 1 Y N N 11.670 -19.149 17.165 1.624 0.290 0.654 C09 UCZ 9 UCZ C10 C10 C 0 1 Y N N 11.373 -19.403 15.844 2.958 0.610 0.508 C10 UCZ 10 UCZ C11 C11 C 0 1 Y N N 10.420 -20.354 15.537 3.846 -0.324 0.002 C11 UCZ 11 UCZ C12 C12 C 0 1 Y N N 9.766 -21.054 16.535 3.403 -1.585 -0.359 C12 UCZ 12 UCZ C13 C13 C 0 1 Y N N 10.075 -20.806 17.859 2.073 -1.920 -0.213 C13 UCZ 13 UCZ C16 C14 C 0 1 Y N N 10.496 -19.018 22.950 -3.075 -1.892 0.733 C16 UCZ 14 UCZ C18 C15 C 0 1 Y N N 12.300 -17.831 23.236 -4.664 -1.021 -0.446 C18 UCZ 15 UCZ N15 N1 N 0 1 Y N N 11.004 -18.737 21.787 -2.532 -0.910 -0.015 N15 UCZ 16 UCZ N17 N2 N 0 1 Y N N 11.296 -18.458 23.852 -4.354 -1.948 0.460 N17 UCZ 17 UCZ N19 N3 N 0 1 Y N N 12.116 -18.011 21.951 -3.581 -0.364 -0.772 N19 UCZ 18 UCZ O20 O1 O 0 1 N N N 8.313 -19.739 21.201 -1.335 0.960 -1.917 O20 UCZ 19 UCZ CL1 CL1 CL 0 0 N N N 10.026 -20.682 13.841 5.523 0.088 -0.180 CL14 UCZ 20 UCZ H013 H1 H 0 0 N N N 7.861 -17.551 22.313 -1.156 0.639 1.998 H013 UCZ 21 UCZ H011 H2 H 0 0 N N N 9.461 -16.808 21.973 0.056 1.937 1.880 H011 UCZ 22 UCZ H012 H3 H 0 0 N N N 7.953 -15.921 21.565 -1.602 2.313 2.405 H012 UCZ 23 UCZ H032 H4 H 0 0 N N N 10.257 -16.610 19.557 -3.334 2.801 0.686 H032 UCZ 24 UCZ H033 H5 H 0 0 N N N 9.157 -17.128 18.235 -3.213 1.947 -0.871 H033 UCZ 25 UCZ H031 H6 H 0 0 N N N 8.766 -15.671 19.209 -3.321 1.021 0.645 H031 UCZ 26 UCZ H043 H7 H 0 0 N N N 6.391 -18.243 20.448 0.223 3.299 -0.081 H043 UCZ 27 UCZ H041 H8 H 0 0 N N N 6.549 -16.608 19.721 -1.152 3.467 -1.199 H041 UCZ 28 UCZ H042 H9 H 0 0 N N N 6.940 -18.066 18.747 -1.280 4.078 0.468 H042 UCZ 29 UCZ H051 H10 H 0 0 N N N 8.786 -19.413 19.230 0.269 0.921 -0.615 H051 UCZ 30 UCZ H071 H11 H 0 0 N N N 12.435 -19.560 19.900 -0.535 -2.245 0.947 H071 UCZ 31 UCZ H091 H12 H 0 0 N N N 12.406 -18.400 17.417 0.932 1.019 1.048 H091 UCZ 32 UCZ H101 H13 H 0 0 N N N 11.880 -18.864 15.057 3.310 1.592 0.788 H101 UCZ 33 UCZ H121 H14 H 0 0 N N N 9.018 -21.790 16.281 4.100 -2.309 -0.753 H121 UCZ 34 UCZ H131 H15 H 0 0 N N N 9.576 -21.353 18.646 1.728 -2.904 -0.495 H131 UCZ 35 UCZ H161 H16 H 0 0 N N N 9.602 -19.592 23.145 -2.547 -2.524 1.431 H161 UCZ 36 UCZ H181 H17 H 0 0 N N N 13.105 -17.284 23.704 -5.649 -0.846 -0.852 H181 UCZ 37 UCZ H201 H18 H 0 0 N N N 8.653 -20.626 21.203 -1.006 0.292 -2.534 H201 UCZ 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 UCZ CL1 C11 SING N N 1 UCZ C11 C10 DOUB Y N 2 UCZ C11 C12 SING Y N 3 UCZ C10 C09 SING Y N 4 UCZ C12 C13 DOUB Y N 5 UCZ C09 C08 DOUB Y N 6 UCZ C13 C08 SING Y N 7 UCZ C08 C07 SING N N 8 UCZ C03 C02 SING N N 9 UCZ C07 C06 DOUB N E 10 UCZ C04 C02 SING N N 11 UCZ C05 C02 SING N N 12 UCZ C05 C06 SING N N 13 UCZ C05 O20 SING N N 14 UCZ C02 C01 SING N N 15 UCZ C06 N15 SING N N 16 UCZ N15 N19 SING Y N 17 UCZ N15 C16 SING Y N 18 UCZ N19 C18 DOUB Y N 19 UCZ C16 N17 DOUB Y N 20 UCZ C18 N17 SING Y N 21 UCZ C01 H013 SING N N 22 UCZ C01 H011 SING N N 23 UCZ C01 H012 SING N N 24 UCZ C03 H032 SING N N 25 UCZ C03 H033 SING N N 26 UCZ C03 H031 SING N N 27 UCZ C04 H043 SING N N 28 UCZ C04 H041 SING N N 29 UCZ C04 H042 SING N N 30 UCZ C05 H051 SING N N 31 UCZ C07 H071 SING N N 32 UCZ C09 H091 SING N N 33 UCZ C10 H101 SING N N 34 UCZ C12 H121 SING N N 35 UCZ C13 H131 SING N N 36 UCZ C16 H161 SING N N 37 UCZ C18 H181 SING N N 38 UCZ O20 H201 SING N N 39 # # 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 UCZ SMILES ACDLabs 12.01 "CC(C)(C)C(C(n1cncn1)=[C@H]c2ccc(cc2)Cl)O" UCZ InChI InChI 1.03 "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1" UCZ InChIKey InChI 1.03 YNWVFADWVLCOPU-MAUPQMMJSA-N UCZ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2" UCZ SMILES CACTVS 3.385 "CC(C)(C)[CH](O)C(=Cc1ccc(Cl)cc1)n2cncn2" UCZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H](/C(=C\c1ccc(cc1)Cl)/n2cncn2)O" UCZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(C(=Cc1ccc(cc1)Cl)n2cncn2)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 UCZ "SYSTEMATIC NAME" ACDLabs 12.01 "(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" UCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UCZ "Create component" 2018-06-13 PDBJ UCZ "Initial release" 2019-06-12 RCSB ##