data_IK2 # _chem_comp.id IK2 _chem_comp.name "4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 322.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IK2 _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 1OXO _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 IK2 N1 N1 N 0 1 Y N N 11.037 10.763 40.344 3.070 0.550 2.292 N1 IK2 1 IK2 C2 C2 C 0 1 Y N N 10.486 11.633 41.235 3.724 0.248 1.188 C2 IK2 2 IK2 C2A C2A C 0 1 N N N 10.991 11.486 42.665 5.218 0.435 1.131 C2A IK2 3 IK2 C3 C3 C 0 1 Y N N 9.543 12.559 40.680 3.050 -0.233 0.075 C3 IK2 4 IK2 O3 O3 O 0 1 N N N 9.007 13.429 41.561 3.728 -0.541 -1.061 O3 IK2 5 IK2 C4 C4 C 0 1 Y N N 9.241 12.519 39.352 1.671 -0.405 0.143 C4 IK2 6 IK2 C4A C4A C 0 1 N N N 8.268 13.447 38.678 0.899 -0.932 -1.039 C4A IK2 7 IK2 N4A N4A N 0 1 N N N 7.286 13.995 39.230 0.469 0.191 -1.882 N4A IK2 8 IK2 OX OX O 0 1 N N N 6.445 14.883 38.523 -0.269 -0.385 -3.006 OX IK2 9 IK2 "C1'" "C1'" C 0 1 N N N 6.106 14.361 37.241 -0.688 0.705 -3.828 "C1'" IK2 10 IK2 "C2'" "C2'" C 0 1 N N N 4.579 14.138 37.083 -1.459 0.176 -5.010 "C2'" IK2 11 IK2 "O1'" "O1'" O 0 1 N N N 4.077 14.189 35.893 -1.632 -1.012 -5.135 "O1'" IK2 12 IK2 "O2'" "O2'" O 0 1 N N N 3.872 13.904 38.129 -1.954 1.026 -5.923 "O2'" IK2 13 IK2 C5 C5 C 0 1 Y N N 9.890 11.554 38.479 1.023 -0.076 1.323 C5 IK2 14 IK2 C6 C6 C 0 1 Y N N 10.754 10.703 39.031 1.763 0.403 2.388 C6 IK2 15 IK2 C5A C5A C 0 1 N N N 9.451 11.625 37.002 -0.469 -0.239 1.445 C5A IK2 16 IK2 O4P O4P O 0 1 N N N 9.409 12.852 36.294 -0.888 0.165 2.749 O4P IK2 17 IK2 P P P 0 1 N N N 9.491 13.083 34.706 -2.484 -0.034 2.808 P IK2 18 IK2 O1P O1P O 0 1 N N N 8.626 14.205 34.287 -2.813 -1.457 2.570 O1P IK2 19 IK2 O2P O2P O 0 1 N N N 8.928 11.764 34.111 -3.027 0.405 4.259 O2P IK2 20 IK2 O3P O3P O 0 1 N N N 10.886 13.248 34.336 -3.181 0.874 1.677 O3P IK2 21 IK2 H2A1 1H2A H 0 0 N N N 10.539 12.198 43.394 5.711 -0.479 1.458 H2A1 IK2 22 IK2 H2A2 2H2A H 0 0 N N N 10.857 10.436 43.016 5.517 0.663 0.108 H2A2 IK2 23 IK2 H2A3 3H2A H 0 0 N N N 12.103 11.558 42.691 5.507 1.257 1.786 H2A3 IK2 24 IK2 HO3 HO3 H 0 1 N N N 8.382 14.042 41.193 3.744 0.258 -1.603 HO3 IK2 25 IK2 H4A1 1H4A H 0 0 N N N 8.872 14.264 38.220 1.536 -1.600 -1.619 H4A1 IK2 26 IK2 H4A2 2H4A H 0 0 N N N 7.870 12.901 37.790 0.024 -1.478 -0.687 H4A2 IK2 27 IK2 HNA HNA H 0 1 N N N 7.622 14.477 40.063 -0.194 0.722 -1.340 HNA IK2 28 IK2 "H1'1" "1H1'" H 0 0 N N N 6.505 15.006 36.424 -1.325 1.373 -3.248 "H1'1" IK2 29 IK2 "H1'2" "2H1'" H 0 0 N N N 6.674 13.426 37.023 0.186 1.252 -4.180 "H1'2" IK2 30 IK2 HO2 HO2 H 0 1 N N N 2.936 13.767 38.032 -2.448 0.687 -6.681 HO2 IK2 31 IK2 H6 H6 H 0 1 N N N 11.238 9.942 38.395 1.264 0.661 3.310 H6 IK2 32 IK2 H5A1 1H5A H 0 0 N N N 10.089 10.918 36.422 -0.964 0.378 0.696 H5A1 IK2 33 IK2 H5A2 2H5A H 0 0 N N N 8.445 11.150 36.921 -0.734 -1.285 1.286 H5A2 IK2 34 IK2 HOP2 2HOP H 0 0 N N N 8.976 11.900 33.172 -3.984 0.271 4.252 HOP2 IK2 35 IK2 HOP3 3HOP H 0 0 N N N 10.934 13.384 33.397 -2.942 1.791 1.868 HOP3 IK2 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 IK2 N1 C2 DOUB Y N 1 IK2 N1 C6 SING Y N 2 IK2 C2 C2A SING N N 3 IK2 C2 C3 SING Y N 4 IK2 C2A H2A1 SING N N 5 IK2 C2A H2A2 SING N N 6 IK2 C2A H2A3 SING N N 7 IK2 C3 O3 SING N N 8 IK2 C3 C4 DOUB Y N 9 IK2 O3 HO3 SING N N 10 IK2 C4 C4A SING N N 11 IK2 C4 C5 SING Y N 12 IK2 C4A N4A SING N N 13 IK2 C4A H4A1 SING N N 14 IK2 C4A H4A2 SING N N 15 IK2 N4A OX SING N N 16 IK2 N4A HNA SING N N 17 IK2 OX "C1'" SING N N 18 IK2 "C1'" "C2'" SING N N 19 IK2 "C1'" "H1'1" SING N N 20 IK2 "C1'" "H1'2" SING N N 21 IK2 "C2'" "O1'" DOUB N N 22 IK2 "C2'" "O2'" SING N N 23 IK2 "O2'" HO2 SING N N 24 IK2 C5 C6 DOUB Y N 25 IK2 C5 C5A SING N N 26 IK2 C6 H6 SING N N 27 IK2 C5A O4P SING N N 28 IK2 C5A H5A1 SING N N 29 IK2 C5A H5A2 SING N N 30 IK2 O4P P SING N N 31 IK2 P O1P DOUB N N 32 IK2 P O2P SING N N 33 IK2 P O3P SING N N 34 IK2 O2P HOP2 SING N N 35 IK2 O3P HOP3 SING N N 36 # 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 IK2 SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C" IK2 SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O" IK2 SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O" IK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O" IK2 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O" IK2 InChI InChI 1.03 "InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)" IK2 InChIKey InChI 1.03 QYKRUCBLHROXCK-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 IK2 "SYSTEMATIC NAME" ACDLabs 10.04 "{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid" IK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]oxyethanoic 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 IK2 "Create component" 1999-07-08 EBI IK2 "Modify descriptor" 2011-06-04 RCSB #