data_M3R # _chem_comp.id M3R _chem_comp.name "Methyl phosphonated L-Arginine" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H17 N4 O4 P" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms "(2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 252.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3R _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 3GNH _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 M3R CP CP C 0 1 N N N 27.051 115.011 9.427 2.933 2.671 -1.149 CP M3R 1 M3R P P P 0 1 N N R 27.748 116.641 9.258 2.495 1.345 0.023 P M3R 2 M3R OPA OPA O 0 1 N N N 28.128 117.154 10.706 1.719 1.977 1.284 OPA M3R 3 M3R OPB OPB O 0 1 N N N 26.738 117.562 8.663 3.728 0.672 0.490 OPB M3R 4 M3R N N N 0 1 N N N 29.137 116.580 8.426 1.500 0.225 -0.744 N M3R 5 M3R CA CA C 0 1 N N S 29.839 117.771 7.855 1.126 -0.861 0.172 CA M3R 6 M3R C C C 0 1 N N N 29.643 117.868 6.353 2.072 -2.020 -0.010 C M3R 7 M3R OXT OXT O 0 1 N Y N 29.374 118.932 5.804 1.921 -3.132 0.728 OXT M3R 8 M3R CB CB C 0 1 N N N 31.332 117.731 8.178 -0.303 -1.316 -0.132 CB M3R 9 M3R CG CG C 0 1 N N N 31.972 119.090 8.361 -1.276 -0.176 0.173 CG M3R 10 M3R CD CD C 0 1 N N N 33.328 118.603 7.935 -2.705 -0.631 -0.132 CD M3R 11 M3R NE NE N 0 1 N N N 34.261 119.714 7.775 -3.638 0.461 0.160 NE M3R 12 M3R CZ CZ C 0 1 N N N 34.959 120.773 8.164 -4.987 0.284 -0.038 CZ M3R 13 M3R NH2 NH2 N 0 1 N N N 35.932 121.248 7.404 -5.436 -0.855 -0.486 NH2 M3R 14 M3R NH1 NH1 N 0 1 N N N 34.685 121.360 9.315 -5.862 1.309 0.235 NH1 M3R 15 M3R O O O 0 1 N N N 29.750 116.868 5.660 2.966 -1.949 -0.820 O M3R 16 M3R HP HP H 0 1 N N N 26.907 114.568 8.430 3.577 3.396 -0.652 HP M3R 17 M3R HPA HPA H 0 1 N N N 27.734 114.379 10.014 3.458 2.243 -2.002 HPA M3R 18 M3R HPB HPB H 0 1 N N N 26.081 115.079 9.941 2.025 3.167 -1.492 HPB M3R 19 M3R HOPA HOPA H 0 0 N N N 28.204 116.413 11.295 0.899 2.435 1.052 HOPA M3R 20 M3R HN HN H 0 1 N N N 29.796 116.178 9.062 0.681 0.672 -1.128 HN M3R 21 M3R HA HA H 0 1 N N N 29.394 118.663 8.321 1.183 -0.504 1.201 HA M3R 22 M3R HXT HXT H 0 1 N Y N 29.288 118.793 4.868 2.552 -3.849 0.575 HXT M3R 23 M3R HB2 HB2 H 0 1 N N N 31.459 117.170 9.116 -0.380 -1.589 -1.184 HB2 M3R 24 M3R HB3 HB3 H 0 1 N N N 31.829 117.262 7.316 -0.549 -2.179 0.487 HB3 M3R 25 M3R HG2 HG2 H 0 1 N N N 31.547 119.896 7.745 -1.198 0.097 1.225 HG2 M3R 26 M3R HG3 HG3 H 0 1 N N N 31.877 119.586 9.338 -1.030 0.687 -0.446 HG3 M3R 27 M3R HD2 HD2 H 0 1 N N N 33.718 117.918 8.702 -2.783 -0.904 -1.184 HD2 M3R 28 M3R HD3 HD3 H 0 1 N N N 33.227 118.090 6.967 -2.951 -1.494 0.487 HD3 M3R 29 M3R HE HE H 0 1 N N N 34.530 119.626 6.816 -3.303 1.309 0.493 HE M3R 30 M3R HH21 HH21 H 0 0 N N N 36.361 122.044 7.831 -6.388 -0.979 -0.626 HH21 M3R 31 M3R HH12 HH12 H 0 0 N N N 33.931 120.897 9.780 -5.527 2.156 0.568 HH12 M3R 32 M3R HH11 HH11 H 0 0 N N N 35.167 122.160 9.673 -6.813 1.184 0.096 HH11 M3R 33 # # 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 M3R P CP SING N N 1 M3R CP HP SING N N 2 M3R CP HPA SING N N 3 M3R CP HPB SING N N 4 M3R N P SING N N 5 M3R OPB P DOUB N N 6 M3R P OPA SING N N 7 M3R OPA HOPA SING N N 8 M3R CA N SING N N 9 M3R N HN SING N N 10 M3R C CA SING N N 11 M3R CA CB SING N N 12 M3R CA HA SING N N 13 M3R O C DOUB N N 14 M3R OXT C SING N N 15 M3R OXT HXT SING N N 16 M3R CB CG SING N N 17 M3R CB HB2 SING N N 18 M3R CB HB3 SING N N 19 M3R CD CG SING N N 20 M3R CG HG2 SING N N 21 M3R CG HG3 SING N N 22 M3R NE CD SING N N 23 M3R CD HD2 SING N N 24 M3R CD HD3 SING N N 25 M3R NE CZ SING N N 26 M3R NE HE SING N N 27 M3R NH2 CZ DOUB N N 28 M3R CZ NH1 SING N N 29 M3R NH2 HH21 SING N N 30 M3R NH1 HH12 SING N N 31 M3R NH1 HH11 SING N N 32 # # 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 M3R SMILES ACDLabs 10.04 "O=P(O)(NC(C(=O)O)CCCNC(=[N@H])N)C" M3R SMILES_CANONICAL CACTVS 3.341 "C[P@](O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O" M3R SMILES CACTVS 3.341 "C[P](O)(=O)N[CH](CCCNC(N)=N)C(O)=O" M3R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)N[P@@](=O)(C)O" M3R SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)O)NP(=O)(C)O" M3R InChI InChI 1.03 "InChI=1S/C7H17N4O4P/c1-16(14,15)11-5(6(12)13)3-2-4-10-7(8)9/h5H,2-4H2,1H3,(H,12,13)(H4,8,9,10)(H2,11,14,15)/t5-/m0/s1" M3R InChIKey InChI 1.03 BJBJPERGZRNAQZ-YFKPBYRVSA-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 M3R "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(R)-hydroxy(methyl)phosphoryl]-L-arginine" M3R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]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 M3R "Create component" 2009-03-20 RCSB M3R "Modify descriptor" 2011-06-04 RCSB M3R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M3R _pdbx_chem_comp_synonyms.name "(2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##