data_PA9 # _chem_comp.id PA9 _chem_comp.name "N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 296.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PA9 _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 3D8I _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 PA9 CA CA C 0 1 N N S 108.499 42.250 82.231 -3.377 0.394 0.338 CA PA9 1 PA9 CB CB C 0 1 N N N 108.318 43.308 83.329 -2.133 1.074 -0.237 CB PA9 2 PA9 CG CG C 0 1 N N N 107.064 44.152 83.210 -0.943 0.115 -0.154 CG PA9 3 PA9 CD CD C 0 1 N N N 107.044 45.292 84.225 0.301 0.795 -0.729 CD PA9 4 PA9 C C C 0 1 N N N 108.720 42.904 80.855 -4.518 1.378 0.369 C PA9 5 PA9 O O O 0 1 N N N 107.720 43.152 80.154 -5.531 1.147 -0.247 O PA9 6 PA9 OXT OXT O 0 1 N N N 109.887 43.165 80.489 -4.408 2.510 1.081 OXT PA9 7 PA9 C1 C1 C 0 1 N N N 110.320 40.464 82.045 -4.441 -1.775 0.024 C1 PA9 8 PA9 O1 O1 O 0 1 N N N 109.756 39.525 81.483 -4.769 -1.751 1.191 O1 PA9 9 PA9 P P P 0 1 N N N 106.001 42.528 88.136 4.849 -0.249 0.425 P PA9 10 PA9 O1P O1P O 0 1 N N N 106.388 41.655 86.869 5.243 1.175 0.342 O1P PA9 11 PA9 O2P O2P O 0 1 N N N 104.405 42.572 88.355 6.169 -1.171 0.439 O2P PA9 12 PA9 O3P O3P O 0 1 N N N 106.752 41.955 89.456 4.008 -0.495 1.775 O3P PA9 13 PA9 N1 N1 N 0 1 N N N 109.644 41.434 82.656 -3.741 -0.750 -0.501 N1 PA9 14 PA9 C2 C2 C 0 1 N N N 111.835 40.626 82.118 -4.815 -2.952 -0.840 C2 PA9 15 PA9 N2 N2 N 0 1 N N N 107.191 44.847 85.613 1.440 -0.123 -0.649 N2 PA9 16 PA9 C3 C3 C 0 1 N N N 106.185 44.670 86.467 2.650 0.264 -1.101 C3 PA9 17 PA9 O2 O2 O 0 1 N N N 105.003 44.870 86.176 2.795 1.371 -1.573 O2 PA9 18 PA9 C4 C4 C 0 1 N N N 106.568 44.215 87.857 3.822 -0.680 -1.018 C4 PA9 19 PA9 HA HA H 0 1 N N N 107.601 41.627 82.108 -3.167 0.049 1.351 HA PA9 20 PA9 HB HB H 0 1 N N N 108.275 42.782 84.294 -2.313 1.339 -1.279 HB PA9 21 PA9 HBA HBA H 0 1 N N N 109.167 44.001 83.234 -1.914 1.975 0.335 HBA PA9 22 PA9 HG HG H 0 1 N N N 107.024 44.581 82.198 -0.763 -0.150 0.888 HG PA9 23 PA9 HGA HGA H 0 1 N N N 106.197 43.504 83.407 -1.162 -0.786 -0.725 HGA PA9 24 PA9 HD HD H 0 1 N N N 107.879 45.970 83.994 0.121 1.060 -1.771 HD PA9 25 PA9 HDA HDA H 0 1 N N N 106.062 45.781 84.144 0.520 1.697 -0.157 HDA PA9 26 PA9 HOXT HOXT H 0 0 N N N 109.867 43.564 79.627 -5.167 3.111 1.070 HOXT PA9 27 PA9 HO2P HO2P H 0 0 N N N 104.213 42.581 89.285 6.763 -0.996 1.181 HO2P PA9 28 PA9 HO3P HO3P H 0 0 N N N 107.677 41.843 89.271 3.716 -1.409 1.896 HO3P PA9 29 PA9 HN1 HN1 H 0 1 N N N 109.977 41.647 83.575 -3.478 -0.770 -1.435 HN1 PA9 30 PA9 H2 H2 H 0 1 N N N 112.250 40.665 81.100 -4.027 -3.704 -0.791 H2 PA9 31 PA9 H2A H2A H 0 1 N N N 112.079 41.558 82.649 -5.750 -3.383 -0.482 H2A PA9 32 PA9 H2B H2B H 0 1 N N N 112.269 39.772 82.658 -4.939 -2.622 -1.871 H2B PA9 33 PA9 HN2 HN2 H 0 1 N N N 108.116 44.662 85.944 1.324 -1.008 -0.271 HN2 PA9 34 PA9 H4 H4 H 0 1 N N N 106.102 44.881 88.598 4.418 -0.599 -1.927 H4 PA9 35 PA9 H4A H4A H 0 1 N N N 107.663 44.248 87.957 3.458 -1.702 -0.913 H4A PA9 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 PA9 C CA SING N N 1 PA9 CA N1 SING N N 2 PA9 CA CB SING N N 3 PA9 CA HA SING N N 4 PA9 CG CB SING N N 5 PA9 CB HB SING N N 6 PA9 CB HBA SING N N 7 PA9 CG CD SING N N 8 PA9 CG HG SING N N 9 PA9 CG HGA SING N N 10 PA9 CD N2 SING N N 11 PA9 CD HD SING N N 12 PA9 CD HDA SING N N 13 PA9 O C DOUB N N 14 PA9 OXT C SING N N 15 PA9 OXT HOXT SING N N 16 PA9 O1 C1 DOUB N N 17 PA9 C1 C2 SING N N 18 PA9 C1 N1 SING N N 19 PA9 O1P P DOUB N N 20 PA9 C4 P SING N N 21 PA9 P O2P SING N N 22 PA9 P O3P SING N N 23 PA9 O2P HO2P SING N N 24 PA9 O3P HO3P SING N N 25 PA9 N1 HN1 SING N N 26 PA9 C2 H2 SING N N 27 PA9 C2 H2A SING N N 28 PA9 C2 H2B SING N N 29 PA9 N2 C3 SING N N 30 PA9 N2 HN2 SING N N 31 PA9 O2 C3 DOUB N N 32 PA9 C3 C4 SING N N 33 PA9 C4 H4 SING N N 34 PA9 C4 H4A SING N N 35 # 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 PA9 SMILES ACDLabs 10.04 "O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O" PA9 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O" PA9 SMILES CACTVS 3.341 "CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O" PA9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O" PA9 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O" PA9 InChI InChI 1.03 "InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1" PA9 InChIKey InChI 1.03 KUGZSRGMHASJIM-ZETCQYMHSA-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 PA9 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine" PA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-(2-phosphonoethanoylamino)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 PA9 "Create component" 2008-06-03 RCSB PA9 "Modify descriptor" 2011-06-04 RCSB #