data_GHB # _chem_comp.id GHB _chem_comp.name "4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 340.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHB _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 6HO9 _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 GHB C4 C1 C 0 1 N N N 5.323 26.557 4.037 6.781 0.283 -0.592 C4 GHB 1 GHB C14 C2 C 0 1 N N N 16.284 29.127 2.346 -4.626 0.411 0.048 C14 GHB 2 GHB C5 C3 C 0 1 Y N N 6.753 26.986 4.298 5.371 -0.242 -0.501 C5 GHB 3 GHB C6 C4 C 0 1 Y N N 7.793 27.126 3.375 4.254 0.515 -0.454 C6 GHB 4 GHB C11 C5 C 0 1 Y N N 11.763 27.693 1.816 0.128 1.669 -0.247 C11 GHB 5 GHB C7 C6 C 0 1 Y N N 10.115 27.692 3.602 1.843 -0.005 -0.308 C7 GHB 6 GHB C8 C7 C 0 1 Y N N 11.081 28.121 4.491 0.881 -1.006 -0.232 C8 GHB 7 GHB C9 C8 C 0 1 Y N N 12.374 28.357 4.018 -0.454 -0.676 -0.165 C9 GHB 8 GHB C10 C9 C 0 1 Y N N 12.724 28.128 2.676 -0.841 0.666 -0.171 C10 GHB 9 GHB C12 C10 C 0 1 Y N N 10.497 27.470 2.282 1.462 1.332 -0.315 C12 GHB 10 GHB C13 C11 C 0 1 N N N 14.028 28.346 2.070 -2.272 1.025 -0.098 C13 GHB 11 GHB N1 N1 N 0 1 Y N N 8.889 27.451 4.035 3.199 -0.345 -0.377 N1 GHB 12 GHB N2 N2 N 0 1 Y N N 8.557 27.480 5.294 3.744 -1.638 -0.380 N2 GHB 13 GHB C3 C12 C 0 1 N N N 2.960 27.022 4.840 9.073 0.137 0.390 C3 GHB 14 GHB N3 N3 N 0 1 Y N N 7.287 27.230 5.487 5.025 -1.529 -0.461 N3 GHB 15 GHB C1 C13 C 0 1 N N N 4.095 28.538 3.226 7.076 0.221 1.888 C1 GHB 16 GHB C2 C14 C 0 1 N N N 4.307 27.624 4.426 7.615 -0.296 0.553 C2 GHB 17 GHB O1 O1 O 0 1 N N N 14.185 28.321 0.801 -2.608 2.193 -0.103 O1 GHB 18 GHB N4 N4 N 0 1 N N N 15.000 28.700 2.828 -3.207 0.056 -0.025 N4 GHB 19 GHB C15 C15 C 0 1 N N N 16.271 30.584 1.922 -5.468 -0.865 0.122 C15 GHB 20 GHB C16 C16 C 0 1 N N N 17.386 30.948 1.004 -6.950 -0.494 0.198 C16 GHB 21 GHB F1 F1 F 0 1 N N N 17.319 32.229 0.616 -7.179 0.283 1.339 F1 GHB 22 GHB F2 F2 F 0 1 N N N 18.553 30.748 1.586 -7.307 0.236 -0.941 F2 GHB 23 GHB F3 F3 F 0 1 N N N 17.308 30.202 -0.085 -7.720 -1.660 0.265 F3 GHB 24 GHB H1 H1 H 0 1 N N N 5.211 26.339 2.965 7.218 -0.013 -1.546 H1 GHB 25 GHB H2 H2 H 0 1 N N N 5.117 25.647 4.619 6.769 1.370 -0.519 H2 GHB 26 GHB H3 H3 H 0 1 N N N 16.564 28.507 1.481 -4.804 1.016 0.937 H3 GHB 27 GHB H4 H4 H 0 1 N N N 17.027 28.996 3.147 -4.904 0.979 -0.840 H4 GHB 28 GHB H5 H5 H 0 1 N N N 7.714 26.992 2.306 4.206 1.594 -0.474 H5 GHB 29 GHB H6 H6 H 0 1 N N N 11.998 27.526 0.775 -0.168 2.708 -0.257 H6 GHB 30 GHB H7 H7 H 0 1 N N N 10.841 28.271 5.533 1.181 -2.043 -0.227 H7 GHB 31 GHB H8 H8 H 0 1 N N N 13.125 28.725 4.702 -1.201 -1.454 -0.107 H8 GHB 32 GHB H9 H9 H 0 1 N N N 9.754 27.102 1.589 2.212 2.106 -0.373 H9 GHB 33 GHB H10 H10 H 0 1 N N N 3.104 26.360 5.707 9.134 1.225 0.410 H10 GHB 34 GHB H11 H11 H 0 1 N N N 2.264 27.831 5.108 9.667 -0.275 1.206 H11 GHB 35 GHB H12 H12 H 0 1 N N N 2.544 26.443 4.002 9.457 -0.231 -0.561 H12 GHB 36 GHB H13 H13 H 0 1 N N N 3.364 29.318 3.483 7.670 -0.191 2.704 H13 GHB 37 GHB H14 H14 H 0 1 N N N 5.050 29.008 2.950 7.136 1.309 1.908 H14 GHB 38 GHB H15 H15 H 0 1 N N N 3.718 27.948 2.378 6.036 -0.087 2.004 H15 GHB 39 GHB H16 H16 H 0 1 N N N 4.708 28.215 5.263 7.554 -1.384 0.533 H16 GHB 40 GHB H17 H17 H 0 1 N N N 14.855 28.677 3.817 -2.939 -0.877 -0.021 H17 GHB 41 GHB H18 H18 H 0 1 N N N 16.345 31.209 2.824 -5.290 -1.469 -0.768 H18 GHB 42 GHB H19 H19 H 0 1 N N N 15.319 30.789 1.411 -5.189 -1.433 1.009 H19 GHB 43 # 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 GHB F3 C16 SING N N 1 GHB F1 C16 SING N N 2 GHB O1 C13 DOUB N N 3 GHB C16 F2 SING N N 4 GHB C16 C15 SING N N 5 GHB C11 C12 DOUB Y N 6 GHB C11 C10 SING Y N 7 GHB C15 C14 SING N N 8 GHB C13 C10 SING N N 9 GHB C13 N4 SING N N 10 GHB C12 C7 SING Y N 11 GHB C14 N4 SING N N 12 GHB C10 C9 DOUB Y N 13 GHB C1 C2 SING N N 14 GHB C6 N1 SING Y N 15 GHB C6 C5 DOUB Y N 16 GHB C7 N1 SING N N 17 GHB C7 C8 DOUB Y N 18 GHB C9 C8 SING Y N 19 GHB N1 N2 SING Y N 20 GHB C4 C5 SING N N 21 GHB C4 C2 SING N N 22 GHB C5 N3 SING Y N 23 GHB C2 C3 SING N N 24 GHB N2 N3 DOUB Y N 25 GHB C4 H1 SING N N 26 GHB C4 H2 SING N N 27 GHB C14 H3 SING N N 28 GHB C14 H4 SING N N 29 GHB C6 H5 SING N N 30 GHB C11 H6 SING N N 31 GHB C8 H7 SING N N 32 GHB C9 H8 SING N N 33 GHB C12 H9 SING N N 34 GHB C3 H10 SING N N 35 GHB C3 H11 SING N N 36 GHB C3 H12 SING N N 37 GHB C1 H13 SING N N 38 GHB C1 H14 SING N N 39 GHB C1 H15 SING N N 40 GHB C2 H16 SING N N 41 GHB N4 H17 SING N N 42 GHB C15 H18 SING N N 43 GHB C15 H19 SING N N 44 # 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 GHB InChI InChI 1.03 "InChI=1S/C16H19F3N4O/c1-11(2)9-13-10-23(22-21-13)14-5-3-12(4-6-14)15(24)20-8-7-16(17,18)19/h3-6,10-11H,7-9H2,1-2H3,(H,20,24)" GHB InChIKey InChI 1.03 LBCXJROJUODEIN-UHFFFAOYSA-N GHB SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1cn(nn1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GHB SMILES CACTVS 3.385 "CC(C)Cc1cn(nn1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cn(nn1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GHB SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cn(nn1)c2ccc(cc2)C(=O)NCCC(F)(F)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 GHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GHB "Create component" 2018-09-17 RCSB GHB "Initial release" 2018-12-26 RCSB #