data_2HN # _chem_comp.id 2HN _chem_comp.name "(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-14 _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 370.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HN _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 4B6S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 2HN FAK FAK F 0 1 N N N 1.176 34.109 -22.115 0.781 -1.970 -0.948 FAK 2HN 1 2HN CAT CAT C 0 1 Y N N 1.263 33.726 -23.401 1.611 -0.963 -0.598 CAT 2HN 2 2HN CAR CAR C 0 1 Y N N 1.436 32.392 -23.646 2.947 -1.224 -0.339 CAR 2HN 3 2HN FAI FAI F 0 1 N N N 1.490 31.529 -22.666 3.419 -2.486 -0.435 FAI 2HN 4 2HN CAP CAP C 0 1 Y N N 1.535 31.895 -24.908 3.798 -0.191 0.019 CAP 2HN 5 2HN FAG FAG F 0 1 N N N 1.688 30.586 -25.086 5.101 -0.445 0.272 FAG 2HN 6 2HN CAQ CAQ C 0 1 Y N N 1.483 32.737 -25.968 3.312 1.103 0.117 CAQ 2HN 7 2HN FAH FAH F 0 1 N N N 1.579 32.196 -27.187 4.141 2.111 0.466 FAH 2HN 8 2HN CAS CAS C 0 1 Y N N 1.325 34.094 -25.763 1.976 1.363 -0.143 CAS 2HN 9 2HN FAJ FAJ F 0 1 N N N 1.300 34.874 -26.856 1.502 2.625 -0.048 FAJ 2HN 10 2HN CAU CAU C 0 1 Y N N 1.223 34.621 -24.473 1.128 0.331 -0.505 CAU 2HN 11 2HN CAL CAL C 0 1 N N N 1.022 36.112 -24.232 -0.324 0.615 -0.794 CAL 2HN 12 2HN CAX CAX C 0 1 N N S 2.299 36.947 -24.133 -1.134 0.493 0.498 CAX 2HN 13 2HN CAY CAY C 0 1 N N R 1.998 38.470 -24.120 -2.579 0.935 0.243 CAY 2HN 14 2HN OAF OAF O 0 1 N N N 3.249 39.151 -24.218 -3.303 0.932 1.475 OAF 2HN 15 2HN CAN CAN C 0 1 N N N 1.152 38.856 -25.287 -2.584 2.325 -0.339 CAN 2HN 16 2HN OAC OAC O 0 1 N N N -0.069 39.115 -25.180 -2.518 3.392 0.472 OAC 2HN 17 2HN OAA OAA O 0 1 N N N 1.741 38.924 -26.356 -2.648 2.478 -1.536 OAA 2HN 18 2HN CAO CAO C 0 1 N N N 3.075 36.647 -22.845 -1.146 -0.949 0.955 CAO 2HN 19 2HN OAB OAB O 0 1 N N N 3.804 35.437 -22.759 -0.567 -1.285 1.960 OAB 2HN 20 2HN CAW CAW C 0 1 N N S 2.286 37.025 -21.591 -1.903 -1.960 0.122 CAW 2HN 21 2HN OAE OAE O 0 1 N N N 3.005 36.544 -20.460 -1.969 -3.205 0.821 OAE 2HN 22 2HN CAV CAV C 0 1 N N R 2.105 38.548 -21.608 -3.320 -1.429 -0.119 CAV 2HN 23 2HN OAD OAD O 0 1 N N N 1.370 39.037 -20.484 -4.013 -2.307 -1.008 OAD 2HN 24 2HN CAM CAM C 0 1 N N N 1.293 38.923 -22.840 -3.241 -0.033 -0.739 CAM 2HN 25 2HN HAL1 HAL1 H 0 0 N N N 0.422 36.510 -25.063 -0.424 1.625 -1.191 HAL1 2HN 26 2HN HAL2 HAL2 H 0 0 N N N 0.467 36.230 -23.289 -0.696 -0.102 -1.526 HAL2 2HN 27 2HN HAX HAX H 0 1 N N N 2.941 36.722 -24.997 -0.690 1.121 1.270 HAX 2HN 28 2HN HAF HAF H 0 1 N N N 3.377 39.453 -25.110 -4.227 1.202 1.389 HAF 2HN 29 2HN HAM1 HAM1 H 0 0 N N N 1.164 40.015 -22.867 -4.246 0.318 -0.972 HAM1 2HN 30 2HN HAM2 HAM2 H 0 0 N N N 0.307 38.439 -22.782 -2.653 -0.077 -1.656 HAM2 2HN 31 2HN HAC HAC H 0 1 N N N -0.418 39.356 -26.030 -2.524 4.263 0.052 HAC 2HN 32 2HN HAW HAW H 0 1 N N N 1.294 36.551 -21.641 -1.395 -2.102 -0.832 HAW 2HN 33 2HN HAE HAE H 0 1 N N N 3.649 35.905 -20.742 -1.105 -3.591 1.019 HAE 2HN 34 2HN HAV HAV H 0 1 N N N 3.093 39.028 -21.664 -3.855 -1.375 0.829 HAV 2HN 35 2HN HAD HAD H 0 1 N N N 1.288 39.981 -20.545 -4.100 -3.212 -0.679 HAD 2HN 36 # # 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 2HN FAK CAT SING N N 1 2HN CAT CAR SING Y N 2 2HN CAT CAU DOUB Y N 3 2HN CAR FAI SING N N 4 2HN CAR CAP DOUB Y N 5 2HN CAP FAG SING N N 6 2HN CAP CAQ SING Y N 7 2HN CAQ FAH SING N N 8 2HN CAQ CAS DOUB Y N 9 2HN CAS FAJ SING N N 10 2HN CAS CAU SING Y N 11 2HN CAU CAL SING N N 12 2HN CAL CAX SING N N 13 2HN CAX CAY SING N N 14 2HN CAX CAO SING N N 15 2HN CAY OAF SING N N 16 2HN CAY CAN SING N N 17 2HN CAY CAM SING N N 18 2HN CAN OAC SING N N 19 2HN CAN OAA DOUB N N 20 2HN CAO OAB DOUB N N 21 2HN CAO CAW SING N N 22 2HN CAW OAE SING N N 23 2HN CAW CAV SING N N 24 2HN CAV OAD SING N N 25 2HN CAV CAM SING N N 26 2HN CAL HAL1 SING N N 27 2HN CAL HAL2 SING N N 28 2HN CAX HAX SING N N 29 2HN OAF HAF SING N N 30 2HN CAM HAM1 SING N N 31 2HN CAM HAM2 SING N N 32 2HN OAC HAC SING N N 33 2HN CAW HAW SING N N 34 2HN OAE HAE SING N N 35 2HN CAV HAV SING N N 36 2HN OAD HAD SING N N 37 # # 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 2HN SMILES ACDLabs 12.01 "O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F" 2HN InChI InChI 1.03 "InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1" 2HN InChIKey InChI 1.03 ZNZHQTVBMHBUCF-GLOYCNQYSA-N 2HN SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O" 2HN SMILES CACTVS 3.385 "O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O" 2HN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O" 2HN SMILES "OpenEye OEToolkits" 1.9.2 "C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)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 2HN "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid" 2HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2S,4S,5R)-1,4,5-tris(oxidanyl)-3-oxidanylidene-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]cyclohexane-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 2HN "Create component" 2012-08-14 EBI 2HN "Initial release" 2012-12-14 RCSB 2HN "Modify name" 2013-07-30 EBI 2HN "Modify descriptor" 2014-09-05 RCSB 2HN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2HN _pdbx_chem_comp_synonyms.name "(1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##