data_PM9 # _chem_comp.id PM9 _chem_comp.name "(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C13 H19 N2 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 378.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PM9 _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 2VLH _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 PM9 N N N 0 1 N N N 25.314 83.403 7.216 2.392 -0.658 -0.159 N PM9 1 PM9 C C C 0 1 N N N 24.456 84.999 8.744 4.555 0.271 -0.311 C PM9 2 PM9 O2 O2 O 0 1 N N N 24.771 85.901 7.915 5.268 1.233 -0.544 O2 PM9 3 PM9 CB CB C 0 1 N N N 24.679 82.452 9.436 2.551 1.705 -0.812 CB PM9 4 PM9 CG CG C 0 1 N N N 25.180 82.770 10.860 2.152 2.482 0.444 CG PM9 5 PM9 SD SD S 0 1 N N N 26.875 83.307 10.884 1.410 4.067 -0.036 SD PM9 6 PM9 CE CE C 0 1 N N N 27.783 82.063 9.986 1.010 4.830 1.561 CE PM9 7 PM9 O1 O1 O 0 1 N N N 23.831 85.273 9.795 5.109 -0.910 0.047 O1 PM9 8 PM9 C2 C2 C 0 1 N N N 27.373 83.546 3.344 -0.009 -4.014 0.286 C2 PM9 9 PM9 C2A C2A C 0 1 N N N 27.533 84.819 2.543 0.576 -5.395 0.435 C2A PM9 10 PM9 C3 C3 C 0 1 N N N 26.637 83.593 4.623 0.817 -2.946 0.143 C3 PM9 11 PM9 C4 C4 C 0 1 N N N 26.512 82.324 5.389 0.254 -1.652 0.003 C4 PM9 12 PM9 C4A C4A C 0 1 N N N 25.798 82.269 6.704 1.082 -0.519 -0.147 C4A PM9 13 PM9 C5 C5 C 0 1 N N N 27.152 81.119 4.820 -1.153 -1.520 0.018 C5 PM9 14 PM9 C5A C5A C 0 1 N N N 27.036 79.803 5.557 -1.792 -0.163 -0.128 C5A PM9 15 PM9 C6 C6 C 0 1 N N N 27.814 81.196 3.602 -1.921 -2.625 0.163 C6 PM9 16 PM9 N1 N1 N 0 1 N N N 27.922 82.378 2.926 -1.357 -3.850 0.289 N1 PM9 17 PM9 O1P O1P O 0 1 N N N 24.666 79.367 7.611 -3.925 1.699 -1.453 O1P PM9 18 PM9 O3P O3P O 0 1 N N N 23.642 78.033 5.700 -4.023 1.928 1.059 O3P PM9 19 PM9 O3 O3 O 0 1 N N N 26.103 84.728 5.076 2.166 -3.114 0.135 O3 PM9 20 PM9 O2P O2P O 0 1 N N N 25.806 77.307 6.815 -5.737 0.421 -0.247 O2P PM9 21 PM9 O4P O4P O 0 1 N N N 25.709 79.296 5.293 -3.214 -0.298 -0.082 O4P PM9 22 PM9 CA CA C 0 1 N N N 24.844 83.620 8.449 3.168 0.389 -0.413 CA PM9 23 PM9 P P P 0 1 N N N 24.907 78.456 6.421 -4.218 0.954 -0.208 P PM9 24 PM9 H4 H4 H 0 1 N N N 25.677 81.332 7.227 0.642 0.461 -0.253 H4 PM9 25 PM9 H1 H1 H 0 1 N N N 23.663 86.207 9.830 6.075 -0.895 0.091 H1 PM9 26 PM9 HBC1 1HBC H 0 0 N N N 25.256 81.597 9.054 1.667 1.522 -1.422 HBC1 PM9 27 PM9 HBC2 2HBC H 0 0 N N N 23.602 82.240 9.511 3.274 2.286 -1.385 HBC2 PM9 28 PM9 HGC1 1HGC H 0 0 N N N 24.555 83.573 11.278 1.430 1.901 1.017 HGC1 PM9 29 PM9 HGC2 2HGC H 0 0 N N N 25.113 81.846 11.453 3.037 2.666 1.054 HGC2 PM9 30 PM9 HEC1 1HEC H 0 0 N N N 27.970 82.414 8.960 0.316 4.190 2.105 HEC1 PM9 31 PM9 HEC2 2HEC H 0 0 N N N 28.743 81.875 10.490 1.923 4.954 2.143 HEC2 PM9 32 PM9 HEC3 3HEC H 0 0 N N N 27.197 81.133 9.954 0.550 5.804 1.393 HEC3 PM9 33 PM9 H2A1 1H2A H 0 0 N N N 27.572 85.680 3.226 0.738 -5.609 1.491 H2A1 PM9 34 PM9 H2A2 2H2A H 0 0 N N N 28.465 84.771 1.961 -0.114 -6.129 0.018 H2A2 PM9 35 PM9 H2A3 3H2A H 0 0 N N N 26.678 84.932 1.860 1.526 -5.447 -0.097 H2A3 PM9 36 PM9 H3 H3 H 0 1 N N N 25.976 84.666 6.015 2.448 -4.034 0.237 H3 PM9 37 PM9 H5A1 1H5A H 0 0 N N N 27.796 79.094 5.198 -1.462 0.483 0.685 H5A1 PM9 38 PM9 H5A2 2H5A H 0 0 N N N 27.199 79.939 6.636 -1.500 0.276 -1.082 H5A2 PM9 39 PM9 H6 H6 H 0 1 N N N 28.252 80.303 3.181 -2.997 -2.529 0.175 H6 PM9 40 PM9 H3P H3P H 0 1 N N N 22.934 77.945 6.327 -4.199 1.505 1.911 H3P PM9 41 PM9 H2P H2P H 0 1 N N N 25.995 76.775 6.051 -6.398 1.123 -0.322 H2P PM9 42 PM9 HN HN H 0 1 N N N 28.438 82.383 2.069 -1.929 -4.628 0.388 HN PM9 43 # 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 PM9 N C4A SING N N 1 PM9 N CA DOUB N N 2 PM9 C O1 SING N N 3 PM9 C O2 DOUB N N 4 PM9 C CA SING N N 5 PM9 CB CG SING N N 6 PM9 CB CA SING N N 7 PM9 CG SD SING N N 8 PM9 SD CE SING N N 9 PM9 C2 C2A SING N N 10 PM9 C2 C3 DOUB N N 11 PM9 C2 N1 SING N N 12 PM9 C3 C4 SING N N 13 PM9 C3 O3 SING N N 14 PM9 C4 C4A DOUB N N 15 PM9 C4 C5 SING N N 16 PM9 C5 C5A SING N N 17 PM9 C5 C6 DOUB N N 18 PM9 C5A O4P SING N N 19 PM9 C6 N1 SING N N 20 PM9 O1P P DOUB N N 21 PM9 O2P P SING N N 22 PM9 O3P P SING N N 23 PM9 O4P P SING N N 24 PM9 C4A H4 SING N N 25 PM9 O1 H1 SING N Z 26 PM9 CB HBC1 SING N N 27 PM9 CB HBC2 SING N N 28 PM9 CG HGC1 SING N N 29 PM9 CG HGC2 SING N N 30 PM9 CE HEC1 SING N N 31 PM9 CE HEC2 SING N N 32 PM9 CE HEC3 SING N N 33 PM9 C2A H2A1 SING N N 34 PM9 C2A H2A2 SING N N 35 PM9 C2A H2A3 SING N N 36 PM9 O3 H3 SING N N 37 PM9 C5A H5A1 SING N N 38 PM9 C5A H5A2 SING N N 39 PM9 C6 H6 SING N N 40 PM9 O3P H3P SING N N 41 PM9 O2P H2P SING N N 42 PM9 N1 HN SING N N 43 # 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 PM9 SMILES ACDLabs 10.04 "O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)CCSC" PM9 SMILES_CANONICAL CACTVS 3.341 "CSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O" PM9 SMILES CACTVS 3.341 "CSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O" PM9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(/C(=C\N=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)O" PM9 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=CN=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)O" PM9 InChI InChI 1.03 "InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+" PM9 InChIKey InChI 1.03 UNHRYMFMFMQCNK-JNVWRRHBSA-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 PM9 "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid" PM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-4-methylsulfanyl-butanoic 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 PM9 "Create component" 2008-01-14 EBI PM9 "Modify descriptor" 2011-06-04 RCSB #