data_6PR # _chem_comp.id 6PR _chem_comp.name "(S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 254.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PR _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 2H3E _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 6PR OAH OAH O 0 1 N N N 68.517 48.016 63.280 -4.145 -1.265 -0.777 OAH 6PR 1 6PR PAP PAP P 0 1 N N N 67.370 49.145 63.255 -2.957 -0.324 -0.236 PAP 6PR 2 6PR OAG OAG O 0 1 N N N 66.811 49.174 61.747 -2.505 0.574 -1.322 OAG 6PR 3 6PR OAE OAE O 0 1 N N N 66.313 48.894 64.261 -3.492 0.558 1.001 OAE 6PR 4 6PR CAJ CAJ C 0 1 N N N 68.234 50.714 63.508 -1.563 -1.361 0.316 CAJ 6PR 5 6PR CAN CAN C 0 1 N N N 67.370 51.935 63.179 -0.405 -0.480 0.707 CAN 6PR 6 6PR OAD OAD O 0 1 N N N 66.369 52.201 63.840 -0.394 0.060 1.794 OAD 6PR 7 6PR N N N 0 1 N N N 67.793 52.647 62.135 0.618 -0.291 -0.149 N 6PR 8 6PR CA CA C 0 1 N N S 67.123 53.872 61.673 1.744 0.566 0.232 CA 6PR 9 6PR CB CB C 0 1 N N N 67.984 54.567 60.614 2.989 0.152 -0.555 CB 6PR 10 6PR CG CG C 0 1 N N N 68.227 53.711 59.368 3.396 -1.242 -0.154 CG 6PR 11 6PR OD2 OD2 O 0 1 N N N 67.455 52.750 59.160 4.469 -1.817 -0.718 OD2 6PR 12 6PR OD1 OD1 O 0 1 N N N 69.186 54.047 58.640 2.755 -1.843 0.676 OD1 6PR 13 6PR C C C 0 1 N N N 65.719 53.605 61.126 1.409 2.003 -0.078 C 6PR 14 6PR O O O 0 1 N N N 65.244 52.472 61.090 0.335 2.283 -0.568 O 6PR 15 6PR NAA NAA N 0 1 N N N 65.073 54.689 60.705 2.302 2.976 0.190 NAA 6PR 16 6PR HOAH HOAH H 0 0 N N N 68.762 47.794 62.390 -4.861 -0.679 -1.058 HOAH 6PR 17 6PR HOAE HOAE H 0 0 N N N 66.704 48.840 65.125 -3.776 -0.064 1.685 HOAE 6PR 18 6PR HAJ1 1HAJ H 0 0 N N N 69.098 50.728 62.828 -1.258 -2.022 -0.496 HAJ1 6PR 19 6PR HAJ2 2HAJ H 0 0 N N N 68.533 50.777 64.565 -1.872 -1.958 1.174 HAJ2 6PR 20 6PR HN HN H 0 1 N N N 68.605 52.333 61.642 0.609 -0.722 -1.018 HN 6PR 21 6PR HA HA H 0 1 N N N 67.004 54.530 62.546 1.936 0.460 1.299 HA 6PR 22 6PR HB1 1HB H 0 1 N N N 68.965 54.765 61.070 2.768 0.173 -1.622 HB1 6PR 23 6PR HB2 2HB H 0 1 N N N 67.468 55.487 60.303 3.802 0.844 -0.338 HB2 6PR 24 6PR HOD2 HOD2 H 0 0 N N N 67.708 52.308 58.358 4.730 -2.712 -0.461 HOD2 6PR 25 6PR HAA1 1HAA H 0 0 N N N 65.419 55.627 60.717 2.086 3.900 -0.009 HAA1 6PR 26 6PR HAA2 2HAA H 0 0 N N N 64.177 54.392 60.374 3.159 2.752 0.586 HAA2 6PR 27 # # 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 6PR OAH PAP SING N N 1 6PR OAH HOAH SING N N 2 6PR PAP OAG DOUB N N 3 6PR PAP OAE SING N N 4 6PR PAP CAJ SING N N 5 6PR OAE HOAE SING N N 6 6PR CAJ CAN SING N N 7 6PR CAJ HAJ1 SING N N 8 6PR CAJ HAJ2 SING N N 9 6PR CAN OAD DOUB N N 10 6PR CAN N SING N N 11 6PR N CA SING N N 12 6PR N HN SING N N 13 6PR CA CB SING N N 14 6PR CA C SING N N 15 6PR CA HA SING N N 16 6PR CB CG SING N N 17 6PR CB HB1 SING N N 18 6PR CB HB2 SING N N 19 6PR CG OD2 SING N N 20 6PR CG OD1 DOUB N N 21 6PR OD2 HOD2 SING N N 22 6PR C O DOUB N N 23 6PR C NAA SING N N 24 6PR NAA HAA1 SING N N 25 6PR NAA HAA2 SING N N 26 # # 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 6PR SMILES ACDLabs 10.04 "O=C(NC(C(=O)N)CC(=O)O)CP(=O)(O)O" 6PR SMILES_CANONICAL CACTVS 3.341 "NC(=O)[C@H](CC(O)=O)NC(=O)C[P](O)(O)=O" 6PR SMILES CACTVS 3.341 "NC(=O)[CH](CC(O)=O)NC(=O)C[P](O)(O)=O" 6PR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O" 6PR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O" 6PR InChI InChI 1.03 "InChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1" 6PR InChIKey InChI 1.03 HCFYWDYKLQITSR-VKHMYHEASA-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 6PR "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(phosphonoacetyl)-L-alpha-asparagine" 6PR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-4-amino-4-oxo-3-(2-phosphonoethanoylamino)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 6PR "Create component" 2006-05-26 RCSB 6PR "Modify descriptor" 2011-06-04 RCSB 6PR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6PR _pdbx_chem_comp_synonyms.name "(PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##