data_76D # _chem_comp.id 76D _chem_comp.name "2,4,6-tri(propan-2-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,4,6-triisopropylbenzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 248.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76D _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 4NNT _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 76D OAG OAG O 0 1 N N N -3.011 7.618 -16.290 2.855 0.974 1.103 OAG 76D 1 76D CAK CAK C 0 1 N N N -3.668 6.656 -16.812 2.299 0.766 0.043 CAK 76D 2 76D OAH OAH O 0 1 N N N -3.993 5.631 -16.149 2.946 1.002 -1.115 OAH 76D 3 76D CAO CAO C 0 1 Y N N -4.042 6.799 -18.299 0.915 0.249 0.024 CAO 76D 4 76D CAM CAM C 0 1 Y N N -5.251 7.371 -18.642 -0.164 1.135 0.015 CAM 76D 5 76D CAQ CAQ C 0 1 N N N -6.238 7.816 -17.537 0.079 2.622 0.024 CAQ 76D 6 76D CAD CAD C 0 1 N N N -6.579 9.278 -17.611 -0.536 3.247 -1.230 CAD 76D 7 76D CAC CAC C 0 1 N N N -7.513 6.895 -17.504 -0.565 3.237 1.268 CAC 76D 8 76D CAI CAI C 0 1 Y N N -5.588 7.528 -19.978 -1.454 0.645 -0.003 CAI 76D 9 76D CAL CAL C 0 1 Y N N -4.677 7.122 -20.959 -1.679 -0.720 -0.012 CAL 76D 10 76D CAP CAP C 0 1 N N N -5.034 7.302 -22.474 -3.090 -1.247 -0.025 CAP 76D 11 76D CAB CAB C 0 1 N N N -4.154 6.476 -23.418 -3.832 -0.752 1.218 CAB 76D 12 76D CAA CAA C 0 1 N N N -6.521 7.293 -22.781 -3.809 -0.749 -1.281 CAA 76D 13 76D CAJ CAJ C 0 1 Y N N -3.461 6.554 -20.605 -0.613 -1.603 -0.003 CAJ 76D 14 76D CAN CAN C 0 1 Y N N -3.123 6.400 -19.274 0.681 -1.127 0.009 CAN 76D 15 76D CAR CAR C 0 1 N N N -1.819 5.781 -18.889 1.840 -2.091 0.019 CAR 76D 16 76D CAF CAF C 0 1 N N N -1.692 4.368 -19.423 1.760 -2.972 1.267 CAF 76D 17 76D CAE CAE C 0 1 N N N -0.575 6.662 -19.206 1.782 -2.970 -1.232 CAE 76D 18 76D H1 H1 H 0 1 N N N -3.675 5.716 -15.258 3.851 1.336 -1.052 H1 76D 19 76D H2 H2 H 0 1 N N N -5.722 7.657 -16.578 1.152 2.815 0.037 H2 76D 20 76D H3 H3 H 0 1 N N N -7.281 9.533 -16.803 -1.608 3.054 -1.244 H3 76D 21 76D H4 H4 H 0 1 N N N -5.661 9.874 -17.501 -0.360 4.323 -1.224 H4 76D 22 76D H5 H5 H 0 1 N N N -7.044 9.497 -18.584 -0.077 2.809 -2.117 H5 76D 23 76D H6 H6 H 0 1 N N N -8.193 7.237 -16.710 -0.127 2.791 2.161 H6 76D 24 76D H7 H7 H 0 1 N N N -8.028 6.947 -18.475 -0.389 4.312 1.275 H7 76D 25 76D H8 H8 H 0 1 N N N -7.210 5.856 -17.305 -1.638 3.044 1.255 H8 76D 26 76D H9 H9 H 0 1 N N N -6.539 7.957 -20.257 -2.289 1.329 -0.010 H9 76D 27 76D H10 H10 H 0 1 N N N -4.732 8.339 -22.682 -3.071 -2.337 -0.026 H10 76D 28 76D H11 H11 H 0 1 N N N -3.103 6.555 -23.103 -4.853 -1.133 1.208 H11 76D 29 76D H12 H12 H 0 1 N N N -4.469 5.423 -23.385 -3.320 -1.107 2.112 H12 76D 30 76D H13 H13 H 0 1 N N N -4.259 6.858 -24.444 -3.851 0.338 1.219 H13 76D 31 76D H14 H14 H 0 1 N N N -7.052 7.914 -22.045 -3.281 -1.102 -2.166 H14 76D 32 76D H15 H15 H 0 1 N N N -6.689 7.696 -23.790 -4.830 -1.130 -1.290 H15 76D 33 76D H16 H16 H 0 1 N N N -6.899 6.261 -22.731 -3.828 0.341 -1.280 H16 76D 34 76D H17 H17 H 0 1 N N N -2.775 6.231 -21.374 -0.796 -2.668 -0.009 H17 76D 35 76D H18 H18 H 0 1 N N N -1.839 5.687 -17.793 2.776 -1.533 0.028 H18 76D 36 76D H19 H19 H 0 1 N N N -0.722 3.947 -19.120 2.598 -3.669 1.274 H19 76D 37 76D H20 H20 H 0 1 N N N -2.504 3.748 -19.016 1.801 -2.345 2.158 H20 76D 38 76D H21 H21 H 0 1 N N N -1.758 4.384 -20.521 0.823 -3.530 1.258 H21 76D 39 76D H22 H22 H 0 1 N N N -0.726 7.671 -18.795 1.839 -2.342 -2.121 H22 76D 40 76D H23 H23 H 0 1 N N N 0.319 6.211 -18.751 2.620 -3.667 -1.224 H23 76D 41 76D H24 H24 H 0 1 N N N -0.439 6.726 -20.296 0.846 -3.528 -1.240 H24 76D 42 # # 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 76D CAB CAP SING N N 1 76D CAA CAP SING N N 2 76D CAP CAL SING N N 3 76D CAL CAJ DOUB Y N 4 76D CAL CAI SING Y N 5 76D CAJ CAN SING Y N 6 76D CAI CAM DOUB Y N 7 76D CAF CAR SING N N 8 76D CAN CAR SING N N 9 76D CAN CAO DOUB Y N 10 76D CAE CAR SING N N 11 76D CAM CAO SING Y N 12 76D CAM CAQ SING N N 13 76D CAO CAK SING N N 14 76D CAD CAQ SING N N 15 76D CAQ CAC SING N N 16 76D CAK OAG DOUB N N 17 76D CAK OAH SING N N 18 76D OAH H1 SING N N 19 76D CAQ H2 SING N N 20 76D CAD H3 SING N N 21 76D CAD H4 SING N N 22 76D CAD H5 SING N N 23 76D CAC H6 SING N N 24 76D CAC H7 SING N N 25 76D CAC H8 SING N N 26 76D CAI H9 SING N N 27 76D CAP H10 SING N N 28 76D CAB H11 SING N N 29 76D CAB H12 SING N N 30 76D CAB H13 SING N N 31 76D CAA H14 SING N N 32 76D CAA H15 SING N N 33 76D CAA H16 SING N N 34 76D CAJ H17 SING N N 35 76D CAR H18 SING N N 36 76D CAF H19 SING N N 37 76D CAF H20 SING N N 38 76D CAF H21 SING N N 39 76D CAE H22 SING N N 40 76D CAE H23 SING N N 41 76D CAE H24 SING N N 42 # # 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 76D SMILES ACDLabs 12.01 "O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C" 76D InChI InChI 1.03 "InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)" 76D InChIKey InChI 1.03 ULVHAZFBJJXIDO-UHFFFAOYSA-N 76D SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C" 76D SMILES CACTVS 3.385 "CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C" 76D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C" 76D SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C" # # 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 76D "SYSTEMATIC NAME" ACDLabs 12.01 "2,4,6-tri(propan-2-yl)benzoic acid" 76D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4,6-tri(propan-2-yl)benzoic 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 76D "Create component" 2013-12-13 PDBJ 76D "Initial release" 2014-11-19 RCSB 76D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 76D _pdbx_chem_comp_synonyms.name "2,4,6-triisopropylbenzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##