data_5B0 # _chem_comp.id 5B0 _chem_comp.name "{2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-09 _chem_comp.pdbx_modified_date 2015-03-27 _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 247.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B0 _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 5AES _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 5B0 OAE OAE O 0 1 N N N 2.047 -35.783 26.172 4.158 0.512 -1.470 OAE 5B0 1 5B0 PAP PAP P 0 1 N N N 3.435 -36.099 26.815 3.284 0.213 -0.151 PAP 5B0 2 5B0 OAF OAF O 0 1 N N N 4.087 -37.281 26.049 3.528 -1.307 0.321 OAF 5B0 3 5B0 OAC OAC O 0 1 N N N 4.321 -34.886 26.756 3.691 1.138 0.930 OAC 5B0 4 5B0 CAJ CAJ C 0 1 N N N 3.101 -36.601 28.518 1.516 0.457 -0.525 CAJ 5B0 5 5B0 CAI CAI C 0 1 N N N 4.222 -36.850 29.444 0.697 0.295 0.757 CAI 5B0 6 5B0 CAN CAN C 0 1 Y N N 3.754 -37.236 30.796 -0.764 0.496 0.448 CAN 5B0 7 5B0 CAH CAH C 0 1 Y N N 3.583 -38.576 31.095 -1.352 1.735 0.624 CAH 5B0 8 5B0 NAK NAK N 0 1 Y N N 3.151 -38.934 32.304 -2.629 1.923 0.357 NAK 5B0 9 5B0 CAL CAL C 0 1 Y N N 2.876 -38.011 33.227 -3.397 0.946 -0.086 CAL 5B0 10 5B0 CAA CAA C 0 1 N N N 2.395 -38.475 34.558 -4.851 1.213 -0.376 CAA 5B0 11 5B0 CAM CAM C 0 1 Y N N 3.023 -36.650 32.992 -2.879 -0.325 -0.288 CAM 5B0 12 5B0 OAD OAD O 0 1 N N N 2.728 -35.722 33.976 -3.673 -1.328 -0.745 OAD 5B0 13 5B0 CAO CAO C 0 1 Y N N 3.474 -36.250 31.731 -1.533 -0.556 -0.021 CAO 5B0 14 5B0 C1 C1 C 0 1 N N N 3.656 -34.809 31.377 -0.928 -1.920 -0.233 C1 5B0 15 5B0 O2 O2 O 0 1 N N N 3.283 -33.865 32.316 -1.050 -2.687 0.967 O2 5B0 16 5B0 HAE HAE H 0 1 N N N 2.036 -34.883 25.869 5.110 0.401 -1.345 HAE 5B0 17 5B0 HAF HAF H 0 1 N N N 4.923 -37.005 25.691 3.282 -1.968 -0.340 HAF 5B0 18 5B0 HAJ1 HAJ1 H 0 0 N N N 2.486 -35.808 28.969 1.365 1.458 -0.929 HAJ1 5B0 19 5B0 HAJ2 HAJ2 H 0 0 N N N 2.518 -37.532 28.467 1.195 -0.283 -1.258 HAJ2 5B0 20 5B0 HAI1 HAI1 H 0 0 N N N 4.843 -37.662 29.038 0.848 -0.706 1.161 HAI1 5B0 21 5B0 HAI2 HAI2 H 0 0 N N N 4.825 -35.933 29.526 1.019 1.035 1.489 HAI2 5B0 22 5B0 HAH HAH H 0 1 N N N 3.799 -39.329 30.352 -0.757 2.561 0.985 HAH 5B0 23 5B0 HAA1 HAA1 H 0 0 N N N 2.340 -39.574 34.566 -4.963 1.529 -1.413 HAA1 5B0 24 5B0 HAA2 HAA2 H 0 0 N N N 3.093 -38.137 35.338 -5.428 0.304 -0.208 HAA2 5B0 25 5B0 HAA3 HAA3 H 0 0 N N N 1.396 -38.057 34.753 -5.214 2.001 0.285 HAA3 5B0 26 5B0 HAD HAD H 0 1 N N N 2.885 -34.846 33.643 -3.698 -1.402 -1.709 HAD 5B0 27 5B0 H11C H11C H 0 0 N N N 4.724 -34.656 31.163 -1.450 -2.428 -1.043 H11C 5B0 28 5B0 H12C H12C H 0 0 N N N 3.068 -34.617 30.467 0.126 -1.814 -0.490 H12C 5B0 29 5B0 H2 H2 H 0 1 N N N 3.447 -32.994 31.973 -0.680 -3.578 0.904 H2 5B0 30 # 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 5B0 OAE PAP SING N N 1 5B0 PAP OAF SING N N 2 5B0 PAP OAC DOUB N N 3 5B0 PAP CAJ SING N N 4 5B0 CAJ CAI SING N N 5 5B0 CAI CAN SING N N 6 5B0 CAN CAH SING Y N 7 5B0 CAN CAO DOUB Y N 8 5B0 CAH NAK DOUB Y N 9 5B0 NAK CAL SING Y N 10 5B0 CAL CAA SING N N 11 5B0 CAL CAM DOUB Y N 12 5B0 CAM OAD SING N N 13 5B0 CAM CAO SING Y N 14 5B0 CAO C1 SING N N 15 5B0 C1 O2 SING N N 16 5B0 OAE HAE SING N N 17 5B0 OAF HAF SING N N 18 5B0 CAJ HAJ1 SING N N 19 5B0 CAJ HAJ2 SING N N 20 5B0 CAI HAI1 SING N N 21 5B0 CAI HAI2 SING N N 22 5B0 CAH HAH SING N N 23 5B0 CAA HAA1 SING N N 24 5B0 CAA HAA2 SING N N 25 5B0 CAA HAA3 SING N N 26 5B0 OAD HAD SING N N 27 5B0 C1 H11C SING N N 28 5B0 C1 H12C SING N N 29 5B0 O2 H2 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 5B0 SMILES ACDLabs 12.01 "O=P(O)(O)CCc1cnc(c(O)c1CO)C" 5B0 InChI InChI 1.03 "InChI=1S/C9H14NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4,11-12H,2-3,5H2,1H3,(H2,13,14,15)" 5B0 InChIKey InChI 1.03 JWJVWJVYBWLXDN-UHFFFAOYSA-N 5B0 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CC[P](O)(O)=O)c(CO)c1O" 5B0 SMILES CACTVS 3.385 "Cc1ncc(CC[P](O)(O)=O)c(CO)c1O" 5B0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O" 5B0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)CCP(=O)(O)O)CO)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 5B0 "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid" 5B0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]ethylphosphonic 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 5B0 "Create component" 2015-01-09 EBI 5B0 "Initial release" 2015-04-01 RCSB #