data_VR0 # _chem_comp.id VR0 _chem_comp.name "N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H17 N5 O3" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-01 _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 231.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VR0 _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 3CHE _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 VR0 C1 C1 C 0 1 N N N N N N 89.384 66.860 -2.394 5.384 2.221 -0.199 C1 VR0 1 VR0 NH2 NH2 N 0 1 N N N N N N 92.499 70.621 -3.826 2.122 -2.734 0.390 NH2 VR0 2 VR0 O1 O1 O 0 1 N N N N N N 91.235 68.819 -2.510 2.940 1.081 -0.231 O1 VR0 3 VR0 O O O 0 1 N N N Y N Y 96.904 73.787 -8.475 -5.535 0.396 0.848 O VR0 4 VR0 CG CG C 0 1 N N N N N N 92.967 72.225 -7.188 -1.059 0.055 -0.161 CG VR0 5 VR0 CD CD C 0 1 N N N N N N 92.292 72.481 -5.838 -0.083 -1.087 0.132 CD VR0 6 VR0 CB CB C 0 1 N N N N N N 94.074 73.246 -7.452 -2.493 -0.432 0.052 CB VR0 7 VR0 NH3 NH3 N 0 1 N N N N N N 89.448 67.855 -3.474 5.134 0.785 -0.046 NH3 VR0 8 VR0 NE NE N 0 1 N N N N N N 91.291 71.431 -5.605 1.290 -0.620 -0.073 NE VR0 9 VR0 NH1 NH1 N 0 1 N N N N N N 90.478 69.639 -4.442 3.641 -1.006 0.065 NH1 VR0 10 VR0 N N N 0 1 N N N Y Y N 95.115 71.701 -9.037 -3.273 1.785 0.741 N VR0 11 VR0 CZ CZ C 0 1 N N N N N N 91.414 70.575 -4.594 2.345 -1.477 0.132 CZ VR0 12 VR0 C6 C6 C 0 1 N N N N N N 90.443 68.738 -3.449 3.871 0.314 -0.076 C6 VR0 13 VR0 C C C 0 1 N N N Y N Y 95.836 74.033 -9.033 -4.883 0.198 -0.150 C VR0 14 VR0 CA CA C 0 1 N N S Y N N 94.650 73.083 -8.860 -3.469 0.710 -0.241 CA VR0 15 VR0 H5 H5 H 0 1 N N N N N N 88.514 66.204 -2.550 6.456 2.410 -0.148 H5 VR0 16 VR0 H4 H4 H 0 1 N N N N N N 90.303 66.256 -2.397 5.001 2.555 -1.163 H4 VR0 17 VR0 H3 H3 H 0 1 N N N N N N 89.286 67.375 -1.427 4.881 2.764 0.601 H3 VR0 18 VR0 HH22 HH22 H 0 0 N N N N N N 92.510 69.885 -3.149 2.865 -3.354 0.462 HH22 VR0 19 VR0 HG2 HG2 H 0 1 N N N N N N 93.406 71.216 -7.182 -0.854 0.889 0.510 HG2 VR0 20 VR0 HG3 HG3 H 0 1 N N N N N N 92.213 72.302 -7.985 -0.936 0.382 -1.194 HG3 VR0 21 VR0 HD2 HD2 H 0 1 N N N N N N 93.045 72.460 -5.037 -0.206 -1.413 1.164 HD2 VR0 22 VR0 HD3 HD3 H 0 1 N N N N N N 91.802 73.466 -5.849 -0.288 -1.921 -0.540 HD3 VR0 23 VR0 HB2 HB2 H 0 1 N N N N N N 93.656 74.259 -7.352 -2.697 -1.266 -0.619 HB2 VR0 24 VR0 HB3 HB3 H 0 1 N N N N N N 94.879 73.097 -6.718 -2.616 -0.759 1.085 HB3 VR0 25 VR0 HH33 H33 H 0 0 N N N N N N 88.765 67.868 -4.205 5.877 0.174 0.078 HH33 VR0 26 VR0 HE HE H 0 1 N N N N N N 90.503 71.359 -6.217 1.455 0.294 -0.352 HE VR0 27 VR0 HH11 HH11 H 0 0 N N N N N N 89.745 69.606 -5.121 4.386 -1.625 0.119 HH11 VR0 28 VR0 H2 H2 H 0 1 N Y N Y Y N 95.492 71.591 -9.957 -3.437 1.452 1.679 H2 VR0 29 VR0 H H H 0 1 N N N Y Y N 95.823 71.498 -8.360 -2.352 2.189 0.656 H VR0 30 VR0 OXT OXT O 0 1 N Y N Y N Y 95.704 75.205 -9.842 -5.419 -0.479 -1.178 OXT VR0 31 VR0 HA HA H 0 1 N N N Y N N 93.874 73.314 -9.605 -3.286 1.095 -1.244 HA VR0 32 VR0 HXT HXT H 0 1 N Y N Y N Y 96.525 75.682 -9.845 -6.330 -0.788 -1.073 HXT VR0 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 VR0 C1 NH3 SING N N 1 VR0 C1 H5 SING N N 2 VR0 C1 H4 SING N N 3 VR0 C1 H3 SING N N 4 VR0 NH2 CZ DOUB N N 5 VR0 NH2 HH22 SING N N 6 VR0 O1 C6 DOUB N N 7 VR0 O C DOUB N N 8 VR0 CG CD SING N N 9 VR0 CG CB SING N N 10 VR0 CG HG2 SING N N 11 VR0 CG HG3 SING N N 12 VR0 CD NE SING N N 13 VR0 CD HD2 SING N N 14 VR0 CD HD3 SING N N 15 VR0 CB CA SING N N 16 VR0 CB HB2 SING N N 17 VR0 CB HB3 SING N N 18 VR0 NH3 C6 SING N N 19 VR0 NH3 HH33 SING N N 20 VR0 NE CZ SING N N 21 VR0 NE HE SING N N 22 VR0 NH1 CZ SING N N 23 VR0 NH1 C6 SING N N 24 VR0 NH1 HH11 SING N N 25 VR0 N CA SING N N 26 VR0 N H2 SING N N 27 VR0 N H SING N N 28 VR0 C CA SING N N 29 VR0 C OXT SING N N 30 VR0 CA HA SING N N 31 VR0 OXT HXT 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 VR0 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC" VR0 SMILES_CANONICAL CACTVS 3.370 "CNC(=O)NC(=N)NCCC[C@H](N)C(O)=O" VR0 SMILES CACTVS 3.370 "CNC(=O)NC(=N)NCCC[CH](N)C(O)=O" VR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(=O)NC" VR0 SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)NC(=N)NCCCC(C(=O)O)N" VR0 InChI InChI 1.03 "InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1" VR0 InChIKey InChI 1.03 HXZSPNCUGZQZJU-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 VR0 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine" VR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-[[N-(methylcarbamoyl)carbamimidoyl]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 VR0 "Create component" 2010-11-01 RCSB VR0 "Modify descriptor" 2011-06-04 RCSB VR0 "Modify backbone" 2023-11-03 PDBE #