data_Z97 # _chem_comp.id Z97 _chem_comp.name "(E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-05 _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 361.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z97 _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 3KOY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 Z97 C C C 0 1 N N N 9.116 46.525 -7.679 6.935 -1.247 -0.111 C Z97 1 Z97 N N N 0 1 N N N 9.398 44.711 -6.056 5.162 -1.157 -1.771 N Z97 2 Z97 O O O 0 1 N N N 8.396 46.199 -8.647 7.111 -2.392 -0.454 O Z97 3 Z97 P P P 0 1 N N N 8.501 41.308 -16.721 -4.455 -2.404 0.042 P Z97 4 Z97 N1 N1 N 0 1 Y N N 7.962 46.096 -15.342 -3.169 3.007 -0.536 N1 Z97 5 Z97 C2 C2 C 0 1 Y N N 8.600 46.862 -14.445 -2.001 3.588 -0.354 C2 Z97 6 Z97 C3 C3 C 0 1 Y N N 9.414 46.277 -13.484 -0.892 2.849 0.031 C3 Z97 7 Z97 O3 O3 O 0 1 N N N 10.063 47.049 -12.572 0.309 3.454 0.218 O3 Z97 8 Z97 C4 C4 C 0 1 Y N N 9.558 44.897 -13.463 -1.033 1.465 0.223 C4 Z97 9 Z97 C5 C5 C 0 1 Y N N 8.886 44.128 -14.403 -2.295 0.897 0.016 C5 Z97 10 Z97 C6 C6 C 0 1 Y N N 8.087 44.779 -15.338 -3.342 1.710 -0.366 C6 Z97 11 Z97 CA CA C 0 1 N N S 10.067 45.459 -7.131 5.710 -0.502 -0.576 CA Z97 12 Z97 CB CB C 0 1 N N N 10.458 44.497 -8.254 4.659 -0.504 0.535 CB Z97 13 Z97 CD CD C 0 1 N N N 11.660 44.347 -10.466 2.416 0.355 1.223 CD Z97 14 Z97 NE NE N 0 1 N N N 10.804 44.987 -11.475 1.275 1.179 0.818 NE Z97 15 Z97 CG CG C 0 1 N N N 11.545 45.106 -9.143 3.467 0.357 0.112 CG Z97 16 Z97 C2A C2A C 0 1 N N N 8.431 48.382 -14.481 -1.869 5.075 -0.565 C2A Z97 17 Z97 C4A C4A C 0 1 N N N 10.368 44.291 -12.509 0.117 0.635 0.632 C4A Z97 18 Z97 C5A C5A C 0 1 N N N 8.971 42.602 -14.475 -2.507 -0.583 0.208 C5A Z97 19 Z97 OP1 OP1 O 0 1 N N N 8.145 42.002 -17.984 -4.172 -2.950 1.388 OP1 Z97 20 Z97 OP2 OP2 O 0 1 N N N 7.876 39.816 -16.654 -3.756 -3.333 -1.071 OP2 Z97 21 Z97 OP3 OP3 O 0 1 N N N 10.100 41.101 -16.576 -6.046 -2.379 -0.203 OP3 Z97 22 Z97 OP4 OP4 O 0 1 N N N 8.010 42.077 -15.395 -3.872 -0.907 -0.064 OP4 Z97 23 Z97 OXT OXT O 0 1 N N N 9.123 47.634 -7.130 7.826 -0.641 0.688 OXT Z97 24 Z97 HN HN H 0 1 N N N 10.019 44.014 -5.698 4.903 -2.112 -1.572 HN Z97 25 Z97 HNA HNA H 0 1 N N N 9.143 45.340 -5.321 4.379 -0.639 -2.140 HNA Z97 26 Z97 HO3 HO3 H 0 1 N N N 10.573 46.495 -11.993 0.455 3.767 1.121 HO3 Z97 27 Z97 H6 H6 H 0 1 N N N 7.557 44.196 -16.077 -4.319 1.278 -0.527 H6 Z97 28 Z97 HA HA H 0 1 N N N 10.970 45.944 -6.733 5.981 0.526 -0.818 HA Z97 29 Z97 HB HB H 0 1 N N N 10.839 43.565 -7.810 4.323 -1.525 0.715 HB Z97 30 Z97 HBA HBA H 0 1 N N N 9.571 44.285 -8.868 5.094 -0.098 1.448 HBA Z97 31 Z97 HD HD H 0 1 N N N 11.338 43.305 -10.320 2.851 0.760 2.136 HD Z97 32 Z97 HDA HDA H 0 1 N N N 12.705 44.364 -10.808 2.080 -0.667 1.403 HDA Z97 33 Z97 HG HG H 0 1 N N N 11.289 46.155 -9.354 3.803 1.378 -0.068 HG Z97 34 Z97 HGA HGA H 0 1 N N N 12.509 45.054 -8.616 3.032 -0.049 -0.801 HGA Z97 35 Z97 H2A H2A H 0 1 N N N 7.755 48.657 -15.304 -2.072 5.594 0.372 H2A Z97 36 Z97 H2AA H2AA H 0 0 N N N 8.005 48.726 -13.527 -0.857 5.306 -0.897 H2AA Z97 37 Z97 H2AB H2AB H 0 0 N N N 9.411 48.856 -14.638 -2.583 5.399 -1.322 H2AB Z97 38 Z97 H4A H4A H 0 1 N N N 10.641 43.251 -12.614 -0.009 -0.428 0.775 H4A Z97 39 Z97 H5A H5A H 0 1 N N N 9.979 42.316 -14.809 -1.860 -1.134 -0.475 H5A Z97 40 Z97 H5AA H5AA H 0 0 N N N 8.774 42.186 -13.476 -2.267 -0.854 1.236 H5AA Z97 41 Z97 HOP2 HOP2 H 0 0 N N N 7.383 39.643 -17.447 -3.900 -3.034 -1.980 HOP2 Z97 42 Z97 HOP3 HOP3 H 0 0 N N N 10.537 41.466 -17.337 -6.466 -3.249 -0.154 HOP3 Z97 43 Z97 HOXT HOXT H 0 0 N N N 8.495 48.204 -7.558 8.596 -1.160 0.961 HOXT Z97 44 # 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 Z97 O C DOUB N N 1 Z97 C CA SING N N 2 Z97 C OXT SING N N 3 Z97 CA N SING N N 4 Z97 N HN SING N N 5 Z97 N HNA SING N N 6 Z97 OP1 P DOUB N N 7 Z97 P OP2 SING N N 8 Z97 P OP3 SING N N 9 Z97 P OP4 SING N N 10 Z97 N1 C6 DOUB Y N 11 Z97 N1 C2 SING Y N 12 Z97 C2A C2 SING N N 13 Z97 C2 C3 DOUB Y N 14 Z97 C3 C4 SING Y N 15 Z97 C3 O3 SING N N 16 Z97 O3 HO3 SING N N 17 Z97 C5 C4 DOUB Y N 18 Z97 C4 C4A SING N N 19 Z97 C6 C5 SING Y N 20 Z97 C5A C5 SING N N 21 Z97 C6 H6 SING N N 22 Z97 CB CA SING N N 23 Z97 CA HA SING N N 24 Z97 CG CB SING N N 25 Z97 CB HB SING N N 26 Z97 CB HBA SING N N 27 Z97 NE CD SING N N 28 Z97 CD CG SING N N 29 Z97 CD HD SING N N 30 Z97 CD HDA SING N N 31 Z97 C4A NE DOUB N N 32 Z97 CG HG SING N N 33 Z97 CG HGA SING N N 34 Z97 C2A H2A SING N N 35 Z97 C2A H2AA SING N N 36 Z97 C2A H2AB SING N N 37 Z97 C4A H4A SING N N 38 Z97 OP4 C5A SING N N 39 Z97 C5A H5A SING N N 40 Z97 C5A H5AA SING N N 41 Z97 OP2 HOP2 SING N N 42 Z97 OP3 HOP3 SING N N 43 Z97 OXT HOXT SING N N 44 # 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 Z97 SMILES_CANONICAL CACTVS 3.352 "Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[C@H](N)C(O)=O)c1O" Z97 SMILES CACTVS 3.352 "Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[CH](N)C(O)=O)c1O" Z97 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCC[C@@H](C(=O)O)N)O" Z97 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCC(C(=O)O)N)O" Z97 InChI InChI 1.03 "InChI=1S/C13H20N3O7P/c1-8-12(17)10(6-15-4-2-3-11(14)13(18)19)9(5-16-8)7-23-24(20,21)22/h5-6,11,17H,2-4,7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-6+/t11-/m0/s1" Z97 InChIKey InChI 1.03 RMKYDMCVWSLEGI-DMSFABOWSA-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 Z97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-azanyl-5-[(E)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic 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 Z97 "Create component" 2009-12-05 RCSB Z97 "Modify aromatic_flag" 2011-06-04 RCSB Z97 "Modify descriptor" 2011-06-04 RCSB #