data_GJT # _chem_comp.id GJT _chem_comp.name "(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-19 _chem_comp.pdbx_modified_date 2019-09-06 _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 366.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJT _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 6HP0 _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 GJT N1 N1 N 0 1 N N N 43.242 0.588 22.674 -0.108 -1.785 -0.411 N1 GJT 1 GJT N3 N2 N 0 1 Y N N 45.165 3.893 20.543 -4.050 -1.160 -1.115 N3 GJT 2 GJT C4 C1 C 0 1 N N N 44.304 -3.356 24.037 4.728 -0.664 1.104 C4 GJT 3 GJT C5 C2 C 0 1 N N N 45.119 -2.241 24.724 4.766 0.763 1.655 C5 GJT 4 GJT C6 C3 C 0 1 N N R 43.098 -1.376 21.211 1.474 0.084 -0.396 C6 GJT 5 GJT C7 C4 C 0 1 N N N 43.138 -1.818 19.780 1.577 1.578 -0.294 C7 GJT 6 GJT C8 C5 C 0 1 N N N 43.147 -0.989 18.721 0.536 2.385 -0.291 C8 GJT 7 GJT C10 C6 C 0 1 N N S 43.110 1.000 20.225 -0.932 0.472 -0.893 C10 GJT 8 GJT C13 C7 C 0 1 N N N 43.626 1.497 24.904 0.091 -4.193 0.121 C13 GJT 9 GJT C15 C8 C 0 1 Y N N 44.101 4.313 21.268 -4.275 -0.472 0.011 C15 GJT 10 GJT C17 C9 C 0 1 N N N 42.897 -1.578 17.373 0.782 3.830 -0.195 C17 GJT 11 GJT C1 C10 C 0 1 N N N 42.311 -5.051 22.081 2.787 -2.187 -1.850 C1 GJT 12 GJT C2 C11 C 0 1 N N N 41.988 -3.765 22.891 3.737 -2.141 -0.651 C2 GJT 13 GJT C3 C12 C 0 1 N N N 43.169 -2.821 23.162 3.688 -0.750 -0.016 C3 GJT 14 GJT O1 O1 O 0 1 N N N 43.854 -2.324 21.980 2.386 -0.518 0.524 O1 GJT 15 GJT C9 C13 C 0 1 N N N 43.533 0.450 18.890 -0.886 1.913 -0.381 C9 GJT 16 GJT C11 C14 C 0 1 N N R 43.611 0.059 21.375 0.049 -0.369 -0.068 C11 GJT 17 GJT C12 C15 C 0 1 N N N 44.126 1.122 23.548 0.258 -2.736 0.471 C12 GJT 18 GJT O2 O2 O 0 1 N N N 45.293 1.277 23.255 0.721 -2.421 1.546 O2 GJT 19 GJT N2 N3 N 0 1 Y N N 43.601 2.367 20.431 -2.287 -0.061 -0.741 N2 GJT 20 GJT C14 C16 C 0 1 Y N N 43.098 3.375 21.158 -3.149 0.237 0.259 C14 GJT 21 GJT C16 C17 C 0 1 N N N 44.079 5.661 21.901 -5.534 -0.484 0.838 C16 GJT 22 GJT O3 O3 O 0 1 N N N 42.720 6.070 21.977 -5.374 0.385 1.961 O3 GJT 23 GJT N4 N4 N 0 1 Y N N 44.879 2.684 20.094 -2.864 -0.895 -1.535 N4 GJT 24 GJT O4 O4 O 0 1 N N N 42.798 -0.823 16.342 1.920 4.250 -0.120 O4 GJT 25 GJT O5 O5 O 0 1 N N N 42.737 -2.825 17.274 -0.255 4.691 -0.189 O5 GJT 26 GJT H1 H1 H 0 1 N N N 42.278 0.556 22.939 -0.479 -2.038 -1.271 H1 GJT 27 GJT H2 H2 H 0 1 N N N 43.871 -4.002 24.815 5.709 -0.928 0.710 H2 GJT 28 GJT H3 H3 H 0 1 N N N 44.983 -3.947 23.405 4.459 -1.355 1.903 H3 GJT 29 GJT H4 H4 H 0 1 N N N 45.915 -2.691 25.335 5.507 0.824 2.453 H4 GJT 30 GJT H5 H5 H 0 1 N N N 45.568 -1.590 23.959 5.035 1.454 0.857 H5 GJT 31 GJT H6 H6 H 0 1 N N N 44.455 -1.646 25.368 3.785 1.026 2.050 H6 GJT 32 GJT H7 H7 H 0 1 N N N 42.051 -1.398 21.547 1.727 -0.225 -1.410 H7 GJT 33 GJT H9 H9 H 0 1 N N N 43.161 -2.880 19.585 2.561 2.016 -0.219 H9 GJT 34 GJT H11 H11 H 0 1 N N N 42.011 1.010 20.261 -0.644 0.445 -1.944 H11 GJT 35 GJT H12 H12 H 0 1 N N N 44.457 1.897 25.504 0.995 -4.555 -0.368 H12 GJT 36 GJT H13 H13 H 0 1 N N N 42.842 2.262 24.807 -0.086 -4.767 1.030 H13 GJT 37 GJT H14 H14 H 0 1 N N N 43.211 0.608 25.400 -0.758 -4.309 -0.553 H14 GJT 38 GJT H15 H15 H 0 1 N N N 41.393 -5.643 21.951 3.092 -1.442 -2.584 H15 GJT 39 GJT H16 H16 H 0 1 N N N 42.710 -4.772 21.094 2.822 -3.178 -2.302 H16 GJT 40 GJT H17 H17 H 0 1 N N N 43.059 -5.648 22.624 1.771 -1.975 -1.517 H17 GJT 41 GJT H18 H18 H 0 1 N N N 41.227 -3.199 22.334 3.432 -2.886 0.083 H18 GJT 42 GJT H19 H19 H 0 1 N N N 41.576 -4.075 23.863 4.753 -2.353 -0.984 H19 GJT 43 GJT H20 H20 H 0 1 N N N 42.754 -1.950 23.690 3.907 0.003 -0.773 H20 GJT 44 GJT H21 H21 H 0 1 N N N 44.626 0.536 18.802 -1.345 1.960 0.606 H21 GJT 45 GJT H22 H22 H 0 1 N N N 43.053 1.041 18.096 -1.438 2.558 -1.065 H22 GJT 46 GJT H23 H23 H 0 1 N N N 44.709 0.027 21.310 -0.146 -0.223 0.994 H23 GJT 47 GJT H24 H24 H 0 1 N N N 42.104 3.439 21.575 -2.973 0.905 1.089 H24 GJT 48 GJT H25 H25 H 0 1 N N N 44.514 5.610 22.910 -6.372 -0.141 0.230 H25 GJT 49 GJT H26 H26 H 0 1 N N N 44.653 6.373 21.290 -5.730 -1.497 1.188 H26 GJT 50 GJT H27 H27 H 0 1 N N N 42.670 6.930 22.378 -6.148 0.428 2.540 H27 GJT 51 GJT H28 H28 H 0 1 N N N 42.549 -3.050 16.370 -0.044 5.633 -0.124 H28 GJT 52 # # 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 GJT O4 C17 DOUB N N 1 GJT O5 C17 SING N N 2 GJT C17 C8 SING N N 3 GJT C8 C9 SING N N 4 GJT C8 C7 DOUB N N 5 GJT C9 C10 SING N N 6 GJT C7 C6 SING N N 7 GJT N4 N2 SING Y N 8 GJT N4 N3 DOUB Y N 9 GJT C10 N2 SING N N 10 GJT C10 C11 SING N N 11 GJT N2 C14 SING Y N 12 GJT N3 C15 SING Y N 13 GJT C14 C15 DOUB Y N 14 GJT C6 C11 SING N N 15 GJT C6 O1 SING N N 16 GJT C15 C16 SING N N 17 GJT C11 N1 SING N N 18 GJT C16 O3 SING N N 19 GJT O1 C3 SING N N 20 GJT C1 C2 SING N N 21 GJT N1 C12 SING N N 22 GJT C2 C3 SING N N 23 GJT C3 C4 SING N N 24 GJT O2 C12 DOUB N N 25 GJT C12 C13 SING N N 26 GJT C4 C5 SING N N 27 GJT N1 H1 SING N N 28 GJT C4 H2 SING N N 29 GJT C4 H3 SING N N 30 GJT C5 H4 SING N N 31 GJT C5 H5 SING N N 32 GJT C5 H6 SING N N 33 GJT C6 H7 SING N N 34 GJT C7 H9 SING N N 35 GJT C10 H11 SING N N 36 GJT C13 H12 SING N N 37 GJT C13 H13 SING N N 38 GJT C13 H14 SING N N 39 GJT C1 H15 SING N N 40 GJT C1 H16 SING N N 41 GJT C1 H17 SING N N 42 GJT C2 H18 SING N N 43 GJT C2 H19 SING N N 44 GJT C3 H20 SING N N 45 GJT C9 H21 SING N N 46 GJT C9 H22 SING N N 47 GJT C11 H23 SING N N 48 GJT C14 H24 SING N N 49 GJT C16 H25 SING N N 50 GJT C16 H26 SING N N 51 GJT O3 H27 SING N N 52 GJT O5 H28 SING N N 53 # # 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 GJT InChI InChI 1.03 "InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1" GJT InChIKey InChI 1.03 IPVDZUUVRPUAMB-ARFHVFGLSA-N GJT SMILES_CANONICAL CACTVS 3.385 "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O" GJT SMILES CACTVS 3.385 "CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O" GJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O" GJT SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O" # _pdbx_chem_comp_identifier.comp_id GJT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GJT "Create component" 2018-09-19 RCSB GJT "Initial release" 2019-09-11 RCSB ##