data_AN7 # _chem_comp.id AN7 _chem_comp.name "(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-27 _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 317.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AN7 _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 3AEX _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 AN7 CAA CAA C 0 1 N N N -62.013 0.631 -12.618 -1.190 4.786 0.164 CAA AN7 1 AN7 OAB OAB O 0 1 N N N -65.297 -6.325 -17.218 -4.893 -1.203 1.322 OAB AN7 2 AN7 OAC OAC O 0 1 N N N -66.912 -4.677 -15.714 -2.846 -2.362 -1.170 OAC AN7 3 AN7 OAD OAD O 0 1 N N N -69.009 -3.733 -12.938 3.543 -2.309 1.060 OAD AN7 4 AN7 OAE OAE O 0 1 N N N -63.531 -5.192 -16.562 -5.185 -3.061 0.148 OAE AN7 5 AN7 OAF OAF O 0 1 N N N -62.870 -1.650 -14.188 -2.609 2.424 -0.465 OAF AN7 6 AN7 OAG OAG O 0 1 N N N -69.136 -3.941 -10.422 5.394 -0.653 0.615 OAG AN7 7 AN7 OAH OAH O 0 1 N N N -70.503 -2.161 -11.653 4.124 -1.848 -1.353 OAH AN7 8 AN7 CAI CAI C 0 1 N N N -65.123 -3.434 -15.006 -2.521 -0.447 0.021 CAI AN7 9 AN7 CAJ CAJ C 0 1 N N N -65.771 -2.518 -14.172 -1.382 -0.150 -0.654 CAJ AN7 10 AN7 CAK CAK C 0 1 Y N N -65.686 0.447 -11.884 1.417 2.191 0.217 CAK AN7 11 AN7 CAL CAL C 0 1 N N N -67.680 -0.889 -12.440 1.498 -0.285 -0.161 CAL AN7 12 AN7 NAM NAM N 0 1 Y N N -64.395 0.788 -11.927 0.776 3.342 0.286 NAM AN7 13 AN7 OAN OAN O 0 1 N N N -67.930 -1.896 -11.452 2.881 -0.062 0.122 OAN AN7 14 AN7 CAO CAO C 0 1 N N N -64.779 -5.402 -16.569 -4.496 -1.944 0.448 CAO AN7 15 AN7 CAP CAP C 0 1 N N N -65.705 -4.481 -15.732 -3.244 -1.619 -0.294 CAP AN7 16 AN7 CAQ CAQ C 0 1 Y N N -63.460 0.117 -12.671 -0.519 3.440 0.069 CAQ AN7 17 AN7 CAR CAR C 0 1 Y N N -63.841 -1.015 -13.460 -1.275 2.318 -0.244 CAR AN7 18 AN7 CAS CAS C 0 1 Y N N -66.172 -0.650 -12.622 0.752 1.022 -0.087 CAS AN7 19 AN7 CAT CAT C 0 1 Y N N -65.239 -1.414 -13.438 -0.630 1.068 -0.327 CAT AN7 20 AN7 PAU PAU P 0 1 N N N -69.114 -2.966 -11.681 3.976 -1.241 0.131 PAU AN7 21 AN7 HAA HAA H 0 1 N N N -61.958 1.505 -11.953 -1.173 5.269 -0.813 HAA AN7 22 AN7 HAAA HAAA H 0 0 N N N -61.356 -0.163 -12.234 -2.223 4.655 0.487 HAAA AN7 23 AN7 HAAB HAAB H 0 0 N N N -61.689 0.919 -13.629 -0.659 5.406 0.886 HAAB AN7 24 AN7 HOAE HOAE H 0 0 N N N -63.098 -5.834 -17.112 -5.990 -3.230 0.656 HOAE AN7 25 AN7 HOAF HOAF H 0 0 N N N -63.254 -2.378 -14.662 -2.842 2.591 -1.388 HOAF AN7 26 AN7 HOAG HOAG H 0 0 N N N -69.077 -4.842 -10.718 6.103 -1.310 0.644 HOAG AN7 27 AN7 HOAH HOAH H 0 0 N N N -70.987 -2.336 -12.452 4.406 -1.202 -2.015 HOAH AN7 28 AN7 HAI HAI H 0 1 N N N -64.053 -3.322 -15.101 -2.875 0.213 0.799 HAI AN7 29 AN7 HAJ HAJ H 0 1 N N N -66.835 -2.668 -14.067 -1.028 -0.810 -1.432 HAJ AN7 30 AN7 HAK HAK H 0 1 N N N -66.368 1.021 -11.274 2.481 2.164 0.399 HAK AN7 31 AN7 HAL HAL H 0 1 N N N -68.107 -1.217 -13.399 1.395 -0.706 -1.161 HAL AN7 32 AN7 HALA HALA H 0 0 N N N -68.153 0.051 -12.119 1.085 -0.981 0.570 HALA AN7 33 # 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 AN7 CAA CAQ SING N N 1 AN7 OAB CAO DOUB N N 2 AN7 OAC CAP DOUB N N 3 AN7 OAD PAU DOUB N N 4 AN7 OAE CAO SING N N 5 AN7 OAF CAR SING N N 6 AN7 OAG PAU SING N N 7 AN7 OAH PAU SING N N 8 AN7 CAI CAJ DOUB N N 9 AN7 CAI CAP SING N N 10 AN7 CAJ CAT SING N N 11 AN7 CAK NAM DOUB Y N 12 AN7 CAK CAS SING Y N 13 AN7 CAL OAN SING N N 14 AN7 CAL CAS SING N N 15 AN7 NAM CAQ SING Y E 16 AN7 OAN PAU SING N N 17 AN7 CAO CAP SING N N 18 AN7 CAQ CAR DOUB Y N 19 AN7 CAR CAT SING Y N 20 AN7 CAS CAT DOUB Y N 21 AN7 CAA HAA SING N N 22 AN7 CAA HAAA SING N N 23 AN7 CAA HAAB SING N N 24 AN7 OAE HOAE SING N N 25 AN7 OAF HOAF SING N N 26 AN7 OAG HOAG SING N N 27 AN7 OAH HOAH SING N N 28 AN7 CAI HAI SING N N 29 AN7 CAJ HAJ SING N N 30 AN7 CAK HAK SING N N 31 AN7 CAL HAL SING N N 32 AN7 CAL HALA SING N N 33 # 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 AN7 SMILES ACDLabs 12.01 "O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O" AN7 SMILES_CANONICAL CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O" AN7 SMILES CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O" AN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O" AN7 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O" AN7 InChI InChI 1.03 "InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+" AN7 InChIKey InChI 1.03 FYMYHYJKCICXRI-NSCUHMNNSA-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 AN7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid" AN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E)-4-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-2-oxo-but-3-enoic 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 AN7 "Create component" 2010-02-27 PDBJ AN7 "Modify aromatic_flag" 2011-06-04 RCSB AN7 "Modify descriptor" 2011-06-04 RCSB #