data_0MG # _chem_comp.id 0MG _chem_comp.name "amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-09-24 _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 203.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MG _chem_comp.pdbx_model_coordinates_details "not provided" _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 1TMB _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 0MG N N N 0 1 N N N Y Y N 15.593 -11.678 20.385 1.489 2.336 0.174 N 0MG 1 0MG CB CA C 0 1 N N S Y N N 14.288 -11.534 19.713 1.611 0.891 0.412 CA 0MG 2 0MG CA C2 C 0 1 N N N Y N N 14.324 -10.968 18.294 2.912 0.396 -0.165 C2 0MG 3 0MG O1 O1 O 0 1 N N N N N N 13.352 -10.317 17.880 3.529 1.084 -0.942 O1 0MG 4 0MG C3 C3 C 0 1 N N N N N N 13.184 -10.826 20.551 0.445 0.164 -0.261 C3 0MG 5 0MG C4 C4 C 0 1 N N N N N N 12.624 -11.884 21.519 -0.868 0.575 0.410 C4 0MG 6 0MG C5 C5 C 0 1 N N N N N N 11.968 -11.221 22.665 -2.034 -0.153 -0.262 C5 0MG 7 0MG N2 N2 N 0 1 N N N N N N 11.349 -12.152 23.587 -3.290 0.241 0.380 N2 0MG 8 0MG C6 C6 C 0 1 N N N N N N 10.456 -11.951 24.516 -4.475 -0.286 -0.056 C6 0MG 9 0MG N3 N3 N 0 1 N N N N N N 10.091 -10.694 24.843 -4.487 -1.156 -1.064 N3 0MG 10 0MG N4 N4 N 1 1 N N N N N N 9.828 -12.981 25.176 -5.618 0.072 0.528 N4 0MG 11 0MG C C C 0 1 N N N Y N Y 15.476 -11.428 17.414 3.437 -0.945 0.223 C 0MG 12 0MG O O O 0 1 N N N Y N Y 16.663 -11.042 17.414 2.817 -1.636 1.003 O 0MG 13 0MG OXT OXT O 0 1 N Y N Y N Y 15.163 -12.493 16.667 4.598 -1.387 -0.292 OXT 0MG 14 0MG H H H 0 1 N N N Y Y N 15.457 -12.054 21.301 1.505 2.543 -0.813 H 0MG 15 0MG HB H1 H 0 1 N N N Y N N 13.999 -12.591 19.618 1.591 0.696 1.484 H1 0MG 16 0MG H3 H3 H 0 1 N N N N N N 13.609 -9.979 21.110 0.411 0.429 -1.317 H3 0MG 17 0MG H4 H4 H 0 1 N N N N N N 12.388 -10.445 19.895 0.582 -0.913 -0.161 H4 0MG 18 0MG H5 H5 H 0 1 N N N N N N 11.889 -12.508 20.990 -0.834 0.309 1.467 H5 0MG 19 0MG H6 H6 H 0 1 N N N N N N 13.448 -12.514 21.886 -1.005 1.651 0.310 H6 0MG 20 0MG H7 H7 H 0 1 N N N N N N 12.730 -10.649 23.214 -2.067 0.113 -1.319 H7 0MG 21 0MG H8 H8 H 0 1 N N N N N N 11.187 -10.552 22.275 -1.896 -1.230 -0.162 H8 0MG 22 0MG H9 H9 H 0 1 N N N N N N 11.655 -13.100 23.496 -3.282 0.874 1.114 H9 0MG 23 0MG H10 H10 H 0 1 N N N N N N 9.390 -10.542 25.540 -3.655 -1.416 -1.489 H10 0MG 24 0MG H11 H11 H 0 1 N N N N N N 10.521 -9.914 24.388 -5.327 -1.529 -1.373 H11 0MG 25 0MG H12 H12 H 0 1 N N N N N N 9.132 -12.782 25.866 -6.458 -0.301 0.219 H12 0MG 26 0MG H13 H13 H 0 1 N N N N N N 10.067 -13.929 24.966 -5.609 0.706 1.263 H13 0MG 27 0MG HXT HXT H 0 1 N Y N Y N Y 15.942 -12.810 16.225 4.898 -2.262 -0.010 HXT 0MG 28 0MG H2 H2 H 0 1 N Y N Y Y N 16.175 -12.295 19.855 0.655 2.704 0.608 H2 0MG 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 0MG N CB SING N N 1 0MG N H SING N N 2 0MG CB CA SING N N 3 0MG CB C3 SING N N 4 0MG CB HB SING N N 5 0MG CA O1 DOUB N N 6 0MG CA C SING N N 7 0MG C3 C4 SING N N 8 0MG C3 H3 SING N N 9 0MG C3 H4 SING N N 10 0MG C4 C5 SING N N 11 0MG C4 H5 SING N N 12 0MG C4 H6 SING N N 13 0MG C5 N2 SING N N 14 0MG C5 H7 SING N N 15 0MG C5 H8 SING N N 16 0MG N2 C6 SING N N 17 0MG N2 H9 SING N N 18 0MG C6 N3 SING N N 19 0MG C6 N4 DOUB N N 20 0MG N3 H10 SING N N 21 0MG N3 H11 SING N N 22 0MG N4 H12 SING N N 23 0MG N4 H13 SING N N 24 0MG C O DOUB N N 25 0MG C OXT SING N N 26 0MG OXT HXT SING N N 27 0MG 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 0MG SMILES ACDLabs 12.01 "O=C(C(=O)O)C(N)CCCNC(=[NH2+])\N" 0MG SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O" 0MG SMILES CACTVS 3.370 "N[CH](CCCNC(N)=[NH2+])C(=O)C(O)=O" 0MG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C[C@@H](C(=O)C(=O)O)N)CNC(=[NH2+])N" 0MG SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(C(=O)C(=O)O)N)CNC(=[NH2+])N" 0MG InChI InChI 1.03 "InChI=1S/C7H14N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-/m0/s1" 0MG InChIKey InChI 1.03 AUQVKRMFIITHQU-BYPYZUCNSA-O # 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 0MG "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium" 0MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-4-azanyl-6-hydroxy-5,6-dioxo-hexyl]amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MG "Create component" 2010-09-24 RCSB 0MG "Modify descriptor" 2011-06-04 RCSB 0MG "Modify backbone" 2023-11-03 PDBE #