data_9HF # _chem_comp.id 9HF _chem_comp.name "1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _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 363.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HF _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 5ZQU _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 9HF OAZ O1 O 0 1 N N N -62.361 15.096 141.203 -5.963 -2.288 -1.040 OAZ 9HF 1 9HF CAY C1 C 0 1 N N N -62.589 15.288 139.988 -5.828 -1.087 -0.445 CAY 9HF 2 9HF OBA O2 O 0 1 N N N -63.564 15.984 139.635 -6.812 -0.477 -0.077 OBA 9HF 3 9HF CAX C2 C 0 1 Y N N -61.764 14.713 139.030 -4.484 -0.512 -0.239 CAX 9HF 4 9HF CAV C3 C 0 1 Y N N -62.012 14.876 137.669 -4.347 0.724 0.380 CAV 9HF 5 9HF CAW C4 C 0 1 Y N N -60.675 13.957 139.432 -3.349 -1.219 -0.665 CAW 9HF 6 9HF CAU C5 C 0 1 Y N N -59.872 13.399 138.451 -2.103 -0.700 -0.480 CAU 9HF 7 9HF CAR C6 C 0 1 Y N N -60.155 13.588 137.161 -1.946 0.540 0.133 CAR 9HF 8 9HF CAS C7 C 0 1 Y N N -61.199 14.304 136.780 -3.071 1.259 0.576 CAS 9HF 9 9HF NAN N1 N 0 1 Y N N -61.171 14.278 135.452 -2.628 2.415 1.127 NAN 9HF 10 9HF NAM N2 N 0 1 Y N N -60.198 13.600 135.084 -1.345 2.473 1.064 NAM 9HF 11 9HF NAL N3 N 0 1 Y N N -59.570 13.161 136.040 -0.853 1.311 0.453 NAL 9HF 12 9HF CAK C8 C 0 1 Y N N -58.471 12.401 135.983 0.491 1.001 0.203 CAK 9HF 13 9HF CAJ C9 C 0 1 Y N N -57.283 12.935 135.487 0.992 -0.248 0.535 CAJ 9HF 14 9HF CAI C10 C 0 1 Y N N -56.116 12.172 135.418 2.321 -0.561 0.291 CAI 9HF 15 9HF CAP C11 C 0 1 N N N -54.940 12.763 134.926 2.803 -1.931 0.691 CAP 9HF 16 9HF CAQ C12 C 0 1 N N N -55.254 13.636 133.709 3.021 -1.968 2.204 CAQ 9HF 17 9HF CAT C13 C 0 1 N N N -54.316 13.630 136.022 1.745 -2.968 0.308 CAT 9HF 18 9HF CAO C14 C 0 1 N N N -53.931 11.707 134.530 4.115 -2.266 -0.015 CAO 9HF 19 9HF CAH C15 C 0 1 N N N -53.757 10.804 135.724 5.093 -1.106 0.205 CAH 9HF 20 9HF CAD C16 C 0 1 N N N -55.036 10.010 135.834 4.598 0.099 -0.592 CAD 9HF 21 9HF CAC C17 C 0 1 N N N -55.185 9.144 134.592 5.434 1.326 -0.223 CAC 9HF 22 9HF CAA C18 C 0 1 N N N -54.985 9.112 137.074 4.756 -0.186 -2.087 CAA 9HF 23 9HF CAE C19 C 0 1 Y N N -56.145 10.851 135.877 3.149 0.375 -0.290 CAE 9HF 24 9HF CAF C20 C 0 1 Y N N -57.330 10.316 136.357 2.648 1.628 -0.621 CAF 9HF 25 9HF CAG C21 C 0 1 Y N N -58.486 11.074 136.418 1.327 1.942 -0.383 CAG 9HF 26 9HF CAB C22 C 0 1 N N N -59.630 10.458 136.913 0.794 3.303 -0.752 CAB 9HF 27 9HF H1 H1 H 0 1 N N N -63.017 15.545 141.724 -6.863 -2.623 -1.153 H1 9HF 28 9HF H2 H2 H 0 1 N N N -62.856 15.461 137.336 -5.221 1.268 0.707 H2 9HF 29 9HF H3 H3 H 0 1 N N N -60.459 13.807 140.479 -3.464 -2.182 -1.141 H3 9HF 30 9HF H4 H4 H 0 1 N N N -59.013 12.808 138.732 -1.235 -1.252 -0.811 H4 9HF 31 9HF H5 H5 H 0 1 N N N -57.265 13.961 135.149 0.342 -0.983 0.987 H5 9HF 32 9HF H6 H6 H 0 1 N N N -55.987 14.407 133.989 2.082 -1.748 2.713 H6 9HF 33 9HF H7 H7 H 0 1 N N N -54.331 14.119 133.357 3.370 -2.958 2.497 H7 9HF 34 9HF H8 H8 H 0 1 N N N -55.669 13.010 132.906 3.767 -1.224 2.482 H8 9HF 35 9HF H9 H9 H 0 1 N N N -54.089 13.006 136.899 1.580 -2.939 -0.769 H9 9HF 36 9HF H10 H10 H 0 1 N N N -53.388 14.085 135.646 2.090 -3.962 0.596 H10 9HF 37 9HF H11 H11 H 0 1 N N N -55.023 14.422 136.309 0.812 -2.744 0.826 H11 9HF 38 9HF H12 H12 H 0 1 N N N -54.303 11.131 133.670 4.533 -3.183 0.402 H12 9HF 39 9HF H13 H13 H 0 1 N N N -52.972 12.178 134.268 3.935 -2.397 -1.082 H13 9HF 40 9HF H14 H14 H 0 1 N N N -52.901 10.130 135.572 5.131 -0.854 1.265 H14 9HF 41 9HF H15 H15 H 0 1 N N N -53.598 11.400 136.634 6.086 -1.393 -0.141 H15 9HF 42 9HF H16 H16 H 0 1 N N N -56.115 8.560 134.661 6.481 1.137 -0.458 H16 9HF 43 9HF H17 H17 H 0 1 N N N -55.221 9.786 133.700 5.084 2.188 -0.790 H17 9HF 44 9HF H18 H18 H 0 1 N N N -54.327 8.460 134.517 5.332 1.527 0.844 H18 9HF 45 9HF H19 H19 H 0 1 N N N -54.877 9.735 137.974 4.170 -1.066 -2.353 H19 9HF 46 9HF H20 H20 H 0 1 N N N -55.914 8.528 137.142 4.404 0.672 -2.660 H20 9HF 47 9HF H21 H21 H 0 1 N N N -54.127 8.428 136.996 5.807 -0.368 -2.314 H21 9HF 48 9HF H22 H22 H 0 1 N N N -57.352 9.289 136.689 3.299 2.362 -1.073 H22 9HF 49 9HF H23 H23 H 0 1 N N N -60.181 9.988 136.085 0.834 3.957 0.119 H23 9HF 50 9HF H24 H24 H 0 1 N N N -59.344 9.690 137.647 1.401 3.726 -1.553 H24 9HF 51 9HF H25 H25 H 0 1 N N N -60.270 11.209 137.399 -0.239 3.209 -1.089 H25 9HF 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 9HF CAQ CAP SING N N 1 9HF CAO CAP SING N N 2 9HF CAO CAH SING N N 3 9HF CAC CAD SING N N 4 9HF CAP CAI SING N N 5 9HF CAP CAT SING N N 6 9HF NAM NAN DOUB Y N 7 9HF NAM NAL SING Y N 8 9HF CAI CAJ DOUB Y N 9 9HF CAI CAE SING Y N 10 9HF NAN CAS SING Y N 11 9HF CAJ CAK SING Y N 12 9HF CAH CAD SING N N 13 9HF CAD CAE SING N N 14 9HF CAD CAA SING N N 15 9HF CAE CAF DOUB Y N 16 9HF CAK NAL SING N N 17 9HF CAK CAG DOUB Y N 18 9HF NAL CAR SING Y N 19 9HF CAF CAG SING Y N 20 9HF CAG CAB SING N N 21 9HF CAS CAR DOUB Y N 22 9HF CAS CAV SING Y N 23 9HF CAR CAU SING Y N 24 9HF CAV CAX DOUB Y N 25 9HF CAU CAW DOUB Y N 26 9HF CAX CAW SING Y N 27 9HF CAX CAY SING N N 28 9HF OBA CAY DOUB N N 29 9HF CAY OAZ SING N N 30 9HF OAZ H1 SING N N 31 9HF CAV H2 SING N N 32 9HF CAW H3 SING N N 33 9HF CAU H4 SING N N 34 9HF CAJ H5 SING N N 35 9HF CAQ H6 SING N N 36 9HF CAQ H7 SING N N 37 9HF CAQ H8 SING N N 38 9HF CAT H9 SING N N 39 9HF CAT H10 SING N N 40 9HF CAT H11 SING N N 41 9HF CAO H12 SING N N 42 9HF CAO H13 SING N N 43 9HF CAH H14 SING N N 44 9HF CAH H15 SING N N 45 9HF CAC H16 SING N N 46 9HF CAC H17 SING N N 47 9HF CAC H18 SING N N 48 9HF CAA H19 SING N N 49 9HF CAA H20 SING N N 50 9HF CAA H21 SING N N 51 9HF CAF H22 SING N N 52 9HF CAB H23 SING N N 53 9HF CAB H24 SING N N 54 9HF CAB H25 SING N N 55 # # 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 9HF InChI InChI 1.03 "InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)" 9HF InChIKey InChI 1.03 QSRQAKVNYDAVIT-UHFFFAOYSA-N 9HF SMILES_CANONICAL CACTVS 3.385 "Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C" 9HF SMILES CACTVS 3.385 "Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C" 9HF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C" 9HF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C" # _pdbx_chem_comp_identifier.comp_id 9HF _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 "1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-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 9HF "Create component" 2018-04-27 PDBJ 9HF "Initial release" 2019-02-27 RCSB 9HF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9HF _pdbx_chem_comp_synonyms.name "1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##