data_MMO # _chem_comp.id MMO _chem_comp.name N~2~-methyl-L-arginine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 188.228 _chem_comp.one_letter_code R _chem_comp.three_letter_code MMO _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 1EB1 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MMO N N N 0 1 N N N Y Y N 13.133 -11.401 15.837 2.160 -1.382 0.531 N MMO 1 MMO CA CA C 0 1 N N S Y N N 14.461 -11.725 16.444 2.018 -0.169 -0.287 CA MMO 2 MMO C C C 0 1 N N N Y N Y 14.731 -10.762 17.610 3.190 0.744 -0.037 C MMO 3 MMO O O O 0 1 N N N Y N Y 15.622 -9.910 17.535 3.780 0.697 1.016 O MMO 4 MMO CB CB C 0 1 N N N N N N 15.600 -11.697 15.361 0.721 0.550 0.088 CB MMO 5 MMO CG CG C 0 1 N N N N N N 15.302 -12.698 14.211 -0.475 -0.329 -0.282 CG MMO 6 MMO CD CD C 0 1 N N N N N N 16.434 -12.730 13.160 -1.772 0.391 0.093 CD MMO 7 MMO NE NE N 0 1 N N N N N N 16.663 -11.409 12.544 -2.918 -0.451 -0.261 NE MMO 8 MMO CZ CZ C 0 1 N N N N N N 17.663 -11.179 11.711 -4.196 -0.010 -0.016 CZ MMO 9 MMO NH2 NH2 N 0 1 N N N N N N 18.536 -12.110 11.361 -4.400 1.221 0.561 NH2 MMO 10 MMO NH1 NH1 N 0 1 N N N N N N 17.800 -9.951 11.183 -5.216 -0.759 -0.331 NH1 MMO 11 MMO CN CN C 0 1 N N N N N N 12.809 -10.043 15.332 3.015 -2.371 -0.138 CN MMO 12 MMO H H2 H 0 1 N Y N Y Y N 13.045 -12.008 15.047 2.514 -1.159 1.449 H2 MMO 13 MMO HA HA H 0 1 N N N Y N N 14.446 -12.750 16.843 1.990 -0.444 -1.342 HA MMO 14 MMO HCB1 HCB1 H 0 0 N N N N N N 15.669 -10.682 14.942 0.711 0.746 1.160 HCB1 MMO 15 MMO HCB2 HCB2 H 0 0 N N N N N N 16.552 -11.973 15.837 0.660 1.494 -0.454 HCB2 MMO 16 MMO HCG1 HCG1 H 0 0 N N N N N N 15.194 -13.705 14.641 -0.465 -0.525 -1.354 HCG1 MMO 17 MMO HCG2 HCG2 H 0 0 N N N N N N 14.370 -12.393 13.713 -0.413 -1.273 0.260 HCG2 MMO 18 MMO HCD1 HCD1 H 0 0 N N N N N N 17.362 -13.051 13.655 -1.782 0.586 1.165 HCD1 MMO 19 MMO HCD2 HCD2 H 0 0 N N N N N N 16.157 -13.442 12.369 -1.834 1.334 -0.449 HCD2 MMO 20 MMO HH21 HH21 H 0 0 N N N N N N 19.272 -11.890 10.720 -3.642 1.778 0.795 HH21 MMO 21 MMO HH22 HH22 H 0 0 N N N N N N 18.460 -13.033 11.737 -5.303 1.532 0.734 HH22 MMO 22 MMO HH11 HH11 H 0 0 N N N N N N 18.582 -9.895 10.563 -6.118 -0.448 -0.158 HH11 MMO 23 MMO HC1 HC1 H 0 1 N N N N N N 11.785 -10.035 14.931 3.092 -3.264 0.483 HC1 MMO 24 MMO HC2 HC2 H 0 1 N N N N N N 12.886 -9.318 16.155 2.581 -2.635 -1.102 HC2 MMO 25 MMO HC3 HC3 H 0 1 N N N N N N 13.516 -9.770 14.535 4.008 -1.949 -0.290 HC3 MMO 26 MMO OXT OXT O 0 1 N Y N Y N Y 14.093 -10.648 18.885 3.579 1.612 -0.985 OXT MMO 27 MMO HXT HXT H 0 1 N Y N Y N Y 14.498 -9.946 19.381 4.336 2.177 -0.779 HXT MMO 28 MMO HE HE H 0 1 N N N N N N 16.038 -10.660 12.765 -2.774 -1.320 -0.668 HE MMO 29 # 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 MMO N CA SING N N 1 MMO N CN SING N N 2 MMO N H SING N N 3 MMO CA C SING N N 4 MMO CA CB SING N N 5 MMO CA HA SING N N 6 MMO C O DOUB N N 7 MMO CB CG SING N N 8 MMO CB HCB1 SING N N 9 MMO CB HCB2 SING N N 10 MMO CG CD SING N N 11 MMO CG HCG1 SING N N 12 MMO CG HCG2 SING N N 13 MMO CD NE SING N N 14 MMO CD HCD1 SING N N 15 MMO CD HCD2 SING N N 16 MMO NE CZ SING N N 17 MMO CZ NH2 SING N N 18 MMO CZ NH1 DOUB N N 19 MMO NH2 HH21 SING N N 20 MMO NH2 HH22 SING N N 21 MMO NH1 HH11 SING N N 22 MMO CN HC1 SING N N 23 MMO CN HC2 SING N N 24 MMO CN HC3 SING N N 25 MMO C OXT SING N N 26 MMO OXT HXT SING N N 27 MMO NE HE SING N N 28 # 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 MMO SMILES ACDLabs 12.01 "O=C(O)C(NC)CCCNC(=[N@H])N" MMO SMILES_CANONICAL CACTVS 3.370 "CN[C@@H](CCCNC(N)=N)C(O)=O" MMO SMILES CACTVS 3.370 "CN[CH](CCCNC(N)=N)C(O)=O" MMO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC" MMO SMILES "OpenEye OEToolkits" 1.7.0 "CNC(CCCNC(=N)N)C(=O)O" MMO InChI InChI 1.03 "InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1" MMO InChIKey InChI 1.03 NTWVQPHTOUKMDI-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 MMO "SYSTEMATIC NAME" ACDLabs 12.01 N~2~-methyl-L-arginine MMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-5-carbamimidamido-2-(methylamino)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 MMO "Create component" 2001-07-18 EBI MMO "Other modification" 2011-03-16 RCSB MMO "Modify descriptor" 2011-06-04 RCSB MMO "Modify backbone" 2023-11-03 PDBE #