data_NMM # _chem_comp.id NMM _chem_comp.name "(2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid" _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 L-NMMA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-28 _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 NMM _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 ? _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.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 NMM CAA CAA C 0 1 N N N N N N -0.803 -23.278 39.576 5.918 0.000 -0.016 CAA NMM 1 NMM NH2 NH2 N 0 1 N N N N N N 0.467 -22.536 39.495 4.600 0.534 -0.366 NH2 NMM 2 NMM CZ CZ C 0 1 N N N N N N 0.633 -21.373 40.129 3.462 -0.121 0.042 CZ NMM 3 NMM NH1 NH1 N 0 1 N N N N N N -0.410 -20.941 40.838 3.556 -1.217 0.741 NH1 NMM 4 NMM NE NE N 0 1 N N N N N N 1.786 -20.695 40.019 2.225 0.381 -0.286 NE NMM 5 NMM CD CD C 0 1 N N N N N N 2.909 -21.183 39.195 1.012 -0.317 0.149 CD NMM 6 NMM CG CG C 0 1 N N N N N N 4.296 -20.629 39.535 -0.220 0.445 -0.345 CG NMM 7 NMM CB CB C 0 1 N N N N N N 4.340 -19.210 38.969 -1.486 -0.284 0.109 CB NMM 8 NMM CA CA C 0 1 N N S Y N N 5.773 -18.840 38.562 -2.718 0.477 -0.385 CA NMM 9 NMM C C C 0 1 N N N Y N Y 6.018 -17.349 38.832 -3.961 -0.303 -0.044 C NMM 10 NMM O O O 0 1 N N N Y N Y 7.231 -16.986 38.723 -4.621 0.003 0.920 O NMM 11 NMM OXT OXT O 0 1 N Y N Y N Y 5.042 -16.641 39.212 -4.335 -1.339 -0.812 OXT NMM 12 NMM N N N 0 1 N N N Y Y N 6.719 -19.601 39.397 -2.772 1.794 0.264 N NMM 13 NMM HAA1 1HAA H 0 0 N N N N N N -0.700 -24.239 39.050 6.015 -0.046 1.069 HAA1 NMM 14 NMM HAA2 2HAA H 0 0 N N N N N N -1.603 -22.687 39.107 6.026 -1.002 -0.433 HAA2 NMM 15 NMM HAA3 3HAA H 0 0 N N N N N N -1.054 -23.463 40.631 6.693 0.649 -0.423 HAA3 NMM 16 NMM HH2 HH2 H 0 1 N N N N N N 1.220 -22.911 38.954 4.530 1.350 -0.886 HH2 NMM 17 NMM HH1 HH1 H 0 1 N N N N N N -0.187 -20.068 41.272 2.753 -1.679 1.029 HH1 NMM 18 NMM HE HNE H 0 1 N N N N N N 1.888 -19.831 40.512 2.155 1.197 -0.806 HE NMM 19 NMM HD3 1HD H 0 1 N N N N N N 2.696 -20.840 38.172 1.005 -1.326 -0.264 HD3 NMM 20 NMM HD2 2HD H 0 1 N N N N N N 2.955 -22.275 39.321 0.994 -0.370 1.237 HD2 NMM 21 NMM HG3 1HG H 0 1 N N N N N N 5.092 -21.255 39.105 -0.213 1.453 0.068 HG3 NMM 22 NMM HG2 2HG H 0 1 N N N N N N 4.450 -20.616 40.624 -0.202 0.497 -1.434 HG2 NMM 23 NMM HB3 1HB H 0 1 N N N N N N 3.995 -18.507 39.741 -1.493 -1.293 -0.304 HB3 NMM 24 NMM HB2 2HB H 0 1 N N N N N N 3.688 -19.154 38.085 -1.504 -0.337 1.197 HB2 NMM 25 NMM HA HA H 0 1 N N N Y N N 5.913 -19.067 37.495 -2.655 0.608 -1.466 HA NMM 26 NMM HXT HXT H 0 1 N Y N Y N Y 5.346 -15.764 39.414 -5.132 -1.840 -0.594 HXT NMM 27 NMM H 1HN H 0 1 N N N Y Y N 6.937 -19.074 40.218 -3.648 2.215 -0.009 H NMM 28 NMM H2 2HN H 0 1 N Y N Y Y N 7.557 -19.773 38.879 -2.829 1.625 1.258 H2 NMM 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 NMM CAA NH2 SING N N 1 NMM CAA HAA1 SING N N 2 NMM CAA HAA2 SING N N 3 NMM CAA HAA3 SING N N 4 NMM NH2 CZ SING N N 5 NMM NH2 HH2 SING N N 6 NMM CZ NH1 DOUB N N 7 NMM CZ NE SING N N 8 NMM NH1 HH1 SING N N 9 NMM NE CD SING N N 10 NMM NE HE SING N N 11 NMM CD CG SING N N 12 NMM CD HD3 SING N N 13 NMM CD HD2 SING N N 14 NMM CG CB SING N N 15 NMM CG HG3 SING N N 16 NMM CG HG2 SING N N 17 NMM CB CA SING N N 18 NMM CB HB3 SING N N 19 NMM CB HB2 SING N N 20 NMM CA C SING N N 21 NMM CA N SING N N 22 NMM CA HA SING N N 23 NMM C O DOUB N N 24 NMM C OXT SING N N 25 NMM OXT HXT SING N N 26 NMM N H SING N N 27 NMM N H2 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 NMM SMILES ACDLabs 10.04 "O=C(O)C(N)CCCNC(=[N@H])NC" NMM SMILES_CANONICAL CACTVS 3.341 "CNC(=N)NCCC[C@H](N)C(O)=O" NMM SMILES CACTVS 3.341 "CNC(=N)NCCC[CH](N)C(O)=O" NMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NC)\NCCC[C@@H](C(=O)O)N" NMM SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NC)NCCCC(C(=O)O)N" NMM InChI InChI 1.03 "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" NMM InChIKey InChI 1.03 NTNWOCRCBQPEKQ-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 NMM "SYSTEMATIC NAME" ACDLabs 10.04 "N~5~-(N-methylcarbamimidoyl)-L-ornithine" NMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(N-methylcarbamimidoyl)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 NMM "Create component" 2005-12-28 RCSB NMM "Modify descriptor" 2011-06-04 RCSB NMM "Modify synonyms" 2020-06-05 PDBE NMM "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NMM _pdbx_chem_comp_synonyms.name L-NMMA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #