data_PIC # _chem_comp.id PIC _chem_comp.name "6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 F2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 302.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PIC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BZJ _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 PIC C1 C1 C 0 1 N N N 46.448 15.855 4.227 -0.112 0.832 -2.585 C1 PIC 1 PIC C2 C2 C 0 1 Y N N 45.855 14.918 3.284 -0.326 0.585 -1.114 C2 PIC 2 PIC C3 C3 C 0 1 Y N N 44.747 15.297 2.498 -1.608 0.308 -0.644 C3 PIC 3 PIC C7 C7 C 0 1 Y N N 44.667 10.980 0.354 0.121 -0.054 3.818 C7 PIC 4 PIC C8 C8 C 0 1 Y N N 45.782 10.611 1.130 1.411 0.226 3.331 C8 PIC 5 PIC C9 C9 C 0 1 Y N N 46.365 11.467 2.057 1.621 0.451 2.009 C9 PIC 6 PIC C10 C10 C 0 1 Y N N 45.845 12.741 2.212 0.543 0.406 1.107 C10 PIC 7 PIC C11 C11 C 0 1 Y N N 46.410 13.632 3.130 0.736 0.635 -0.264 C11 PIC 8 PIC C12 C12 C 0 1 N N N 44.062 10.009 -0.660 -0.080 -0.295 5.261 C12 PIC 9 PIC C4 C4 C 0 1 Y N N 44.166 14.432 1.582 -1.835 0.081 0.678 C4 PIC 10 PIC C5 C5 C 0 1 Y N N 44.707 13.144 1.422 -0.761 0.124 1.585 C5 PIC 11 PIC C6 C6 C 0 1 Y N N 44.132 12.243 0.507 -0.960 -0.111 2.954 C6 PIC 12 PIC O1 O1 O 0 1 N N N 43.055 10.337 -1.353 0.968 -0.246 6.105 O1 PIC 13 PIC O2 O2 O 0 1 N N N 44.579 8.870 -0.761 -1.192 -0.537 5.687 O2 PIC 14 PIC F1 F1 F 0 1 N N N 46.580 17.087 3.658 -1.265 1.403 -3.135 F1 PIC 15 PIC F2 F2 F 0 1 N N N 47.697 15.434 4.535 0.968 1.703 -2.760 F2 PIC 16 PIC P P P 0 1 N N N 45.423 16.066 5.700 0.240 -0.748 -3.422 P PIC 17 PIC OP1 OP1 O 0 1 N N N 46.064 17.035 6.625 1.504 -1.457 -2.719 OP1 PIC 18 PIC OP2 OP2 O 0 1 N N N 45.368 14.854 6.569 -1.044 -1.712 -3.313 OP2 PIC 19 PIC OP3 OP3 O 0 1 N N N 43.847 16.539 5.475 0.547 -0.494 -4.847 OP3 PIC 20 PIC HC3 HC3 H 0 1 N N N 44.318 16.308 2.603 -2.434 0.274 -1.339 HC3 PIC 21 PIC HC8 HC8 H 0 1 N N N 46.218 9.605 1.006 2.244 0.262 4.017 HC8 PIC 22 PIC HC9 HC9 H 0 1 N N N 47.228 11.139 2.661 2.617 0.666 1.650 HC9 PIC 23 PIC HC11 HC11 H 0 0 N N N 47.284 13.323 3.726 1.724 0.852 -0.644 HC11 PIC 24 PIC HC4 HC4 H 0 1 N N N 43.292 14.761 0.993 -2.834 -0.131 1.028 HC4 PIC 25 PIC HC6 HC6 H 0 1 N N N 43.253 12.529 -0.095 -1.947 -0.330 3.331 HC6 PIC 26 PIC HO1 HO1 H 0 1 N N N 42.679 9.733 -1.983 0.836 -0.404 7.050 HO1 PIC 27 PIC HOP1 HOP1 H 0 0 N N N 45.525 17.145 7.399 1.657 -2.287 -3.191 HOP1 PIC 28 PIC HOP2 HOP2 H 0 0 N N N 44.829 14.964 7.343 -1.208 -1.853 -2.370 HOP2 PIC 29 # 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 PIC C1 C2 SING N N 1 PIC C1 F1 SING N N 2 PIC C1 F2 SING N N 3 PIC C1 P SING N N 4 PIC C2 C3 SING Y N 5 PIC C2 C11 DOUB Y N 6 PIC C3 C4 DOUB Y N 7 PIC C3 HC3 SING N N 8 PIC C7 C8 SING Y N 9 PIC C7 C12 SING N N 10 PIC C7 C6 DOUB Y N 11 PIC C8 C9 DOUB Y N 12 PIC C8 HC8 SING N N 13 PIC C9 C10 SING Y N 14 PIC C9 HC9 SING N N 15 PIC C10 C11 SING Y N 16 PIC C10 C5 DOUB Y N 17 PIC C11 HC11 SING N N 18 PIC C12 O1 SING N N 19 PIC C12 O2 DOUB N N 20 PIC C4 C5 SING Y N 21 PIC C4 HC4 SING N N 22 PIC C5 C6 SING Y N 23 PIC C6 HC6 SING N N 24 PIC O1 HO1 SING N N 25 PIC P OP1 SING N N 26 PIC P OP2 SING N N 27 PIC P OP3 DOUB N N 28 PIC OP1 HOP1 SING N N 29 PIC OP2 HOP2 SING N N 30 # 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 PIC SMILES ACDLabs 10.04 "FC(F)(c2ccc1c(ccc(c1)C(=O)O)c2)P(=O)(O)O" PIC SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O" PIC SMILES CACTVS 3.341 "OC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O" PIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)O" PIC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)O" PIC InChI InChI 1.03 "InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)" PIC InChIKey InChI 1.03 NKGNOWNPXBURRW-UHFFFAOYSA-N # 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 PIC "SYSTEMATIC NAME" ACDLabs 10.04 "6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid" PIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(difluoro-phosphono-methyl)naphthalene-2-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 PIC "Create component" 1999-08-25 EBI PIC "Modify descriptor" 2011-06-04 RCSB #