data_AAG
# 
_chem_comp.id                                    AAG 
_chem_comp.name                                  N-ALPHA-L-ACETYL-ARGININE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C8 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        216.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AAG 
_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        1DRY 
_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 
AAG N1   N1   N 0 1 N N N 2.546  6.129  4.771  0.724  0.461  -1.845 N1   AAG 1  
AAG C1   C1   C 0 1 N N S 1.906  7.282  4.178  -0.480 -0.334 -1.600 C1   AAG 2  
AAG C2   C2   C 0 1 N N N 0.694  6.857  3.320  -1.055 0.020  -0.228 C2   AAG 3  
AAG C4   C4   C 0 1 N N N 1.124  5.910  2.170  -0.016 -0.280 0.853  C4   AAG 4  
AAG C5   C5   C 0 1 N N N 1.960  6.673  1.094  -0.592 0.074  2.226  C5   AAG 5  
AAG N2   N2   N 0 1 N N N 1.738  6.086  -0.228 0.402  -0.214 3.262  N2   AAG 6  
AAG C6   C6   C 0 1 N N N 2.628  5.234  -0.775 0.108  0.026  4.583  C6   AAG 7  
AAG N3   N3   N 0 1 N N N 3.647  4.763  -0.041 1.042  -0.244 5.556  N3   AAG 8  
AAG N4   N4   N 0 1 N N N 2.473  4.876  -1.995 -1.055 0.510  4.914  N4   AAG 9  
AAG C3   C3   C 0 1 N N N 1.430  8.221  5.248  -1.503 -0.038 -2.666 C3   AAG 10 
AAG O1   O1   O 0 1 N N N 1.122  7.818  6.361  -2.292 -0.890 -3.000 O1   AAG 11 
AAG O2   O2   O 0 1 N N N 1.384  9.509  4.893  -1.539 1.172  -3.243 O2   AAG 12 
AAG C8   C8   C 0 1 N N N 3.749  6.162  5.368  1.714  -0.032 -2.615 C8   AAG 13 
AAG C9   C9   C 0 1 N N N 4.286  4.963  6.104  2.953  0.786  -2.867 C9   AAG 14 
AAG O4   O4   O 0 1 N N N 4.461  7.173  5.297  1.606  -1.136 -3.105 O4   AAG 15 
AAG HN1  HN1  H 0 1 N N N 2.108  5.207  4.767  0.810  1.344  -1.453 HN1  AAG 16 
AAG HC1  HC1  H 0 1 N N N 2.657  7.791  3.531  -0.226 -1.394 -1.625 HC1  AAG 17 
AAG HC21 1HC2 H 0 0 N N N -0.111 6.403  3.944  -1.309 1.080  -0.203 HC21 AAG 18 
AAG HC22 2HC2 H 0 0 N N N 0.134  7.741  2.934  -1.952 -0.572 -0.045 HC22 AAG 19 
AAG HC41 1HC4 H 0 0 N N N 1.669  5.017  2.556  0.236  -1.340 0.829  HC41 AAG 20 
AAG HC42 2HC4 H 0 0 N N N 0.247  5.391  1.716  0.879  0.311  0.671  HC42 AAG 21 
AAG HC51 1HC5 H 0 0 N N N 1.751  7.768  1.103  -0.846 1.133  2.251  HC51 AAG 22 
AAG HC52 2HC5 H 0 0 N N N 3.042  6.709  1.356  -1.488 -0.518 2.408  HC52 AAG 23 
AAG HN2  HN2  H 0 1 N N N 1.584  6.847  -0.888 1.268  -0.574 3.016  HN2  AAG 24 
AAG HN31 1HN3 H 0 0 N N N 4.320  4.118  -0.454 0.834  -0.074 6.488  HN31 AAG 25 
AAG HN32 2HN3 H 0 0 N N N 3.265  4.332  0.801  1.908  -0.604 5.309  HN32 AAG 26 
AAG HN4  HN4  H 0 1 N N N 2.164  4.840  -1.023 -1.262 0.680  5.846  HN4  AAG 27 
AAG HO2  HO2  H 0 1 N N N 1.082  10.103 5.570  -2.196 1.363  -3.927 HO2  AAG 28 
AAG HC91 1HC9 H 0 0 N N N 5.284  4.990  6.599  3.635  0.226  -3.507 HC91 AAG 29 
AAG HC92 2HC9 H 0 0 N N N 3.530  4.658  6.865  2.678  1.719  -3.359 HC92 AAG 30 
AAG HC93 3HC9 H 0 0 N N N 4.270  4.093  5.405  3.443  1.006  -1.919 HC93 AAG 31 
# 
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 
AAG N1 C1   SING N N 1  
AAG N1 C8   SING N N 2  
AAG N1 HN1  SING N N 3  
AAG C1 C2   SING N N 4  
AAG C1 C3   SING N N 5  
AAG C1 HC1  SING N N 6  
AAG C2 C4   SING N N 7  
AAG C2 HC21 SING N N 8  
AAG C2 HC22 SING N N 9  
AAG C4 C5   SING N N 10 
AAG C4 HC41 SING N N 11 
AAG C4 HC42 SING N N 12 
AAG C5 N2   SING N N 13 
AAG C5 HC51 SING N N 14 
AAG C5 HC52 SING N N 15 
AAG N2 C6   SING N N 16 
AAG N2 HN2  SING N N 17 
AAG C6 N3   SING N N 18 
AAG C6 N4   DOUB N N 19 
AAG N3 HN31 SING N N 20 
AAG N3 HN32 SING N N 21 
AAG N4 HN4  SING N N 22 
AAG C3 O1   DOUB N N 23 
AAG C3 O2   SING N N 24 
AAG O2 HO2  SING N N 25 
AAG C8 C9   SING N N 26 
AAG C8 O4   DOUB N N 27 
AAG C9 HC91 SING N N 28 
AAG C9 HC92 SING N N 29 
AAG C9 HC93 SING N N 30 
# 
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 
AAG SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)CCCNC(=[N@H])N)C                                                                                                    
AAG InChI            InChI                1.02b InChI=1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1/f/h9,11-12,14H,10H2 
AAG InChIKey         InChI                1.02b SNEIUMQYRCDYCH-SDESISKNDI                                                                                                         
AAG SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O                                                                                                   
AAG SMILES           CACTVS               3.341 CC(=O)N[CH](CCCNC(N)=N)C(O)=O                                                                                                     
AAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O                                                                                                   
AAG SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(CCCNC(=N)N)C(=O)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 
AAG "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-acetyl-L-arginine                              
AAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-carbamimidamido-pentanoic acid" 
# 
