data_CRN
# 
_chem_comp.id                                    CRN 
_chem_comp.name                                  N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CREATINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-30 
_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                        131.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRN 
_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        1V7Z 
_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 
CRN O9   O9   O 0 1 N N N 47.354 34.848 -2.082 -0.354 -0.202 2.971  O9   CRN 1  
CRN C7   C7   C 0 1 N N N 47.497 35.744 -2.941 -0.031 0.110  1.706  C7   CRN 2  
CRN O8   O8   O 0 1 N N N 46.640 35.950 -3.845 0.086  1.268  1.382  O8   CRN 3  
CRN C5   C5   C 0 1 N N N 48.728 36.630 -2.877 0.182  -0.981 0.691  C5   CRN 4  
CRN N1   N1   N 0 1 N N N 48.914 37.299 -1.583 0.521  -0.385 -0.603 N1   CRN 5  
CRN C4   C4   C 0 1 N N N 50.297 37.428 -1.130 1.921  -0.128 -0.947 C4   CRN 6  
CRN C2   C2   C 0 1 N N N 47.888 37.780 -0.864 -0.475 -0.067 -1.495 C2   CRN 7  
CRN N6   N6   N 0 1 N N N 48.098 38.378 0.229  -1.721 -0.296 -1.190 N6   CRN 8  
CRN N3   N3   N 0 1 N N N 46.625 37.647 -1.282 -0.157 0.492  -2.710 N3   CRN 9  
CRN HO9  HO9  H 0 1 N N N 47.998 34.693 -1.401 -0.491 0.499  3.623  HO9  CRN 10 
CRN H51  1H5  H 0 1 N N N 49.640 36.053 -3.154 -0.730 -1.569 0.592  H51  CRN 11 
CRN H52  2H5  H 0 1 N N N 48.717 37.375 -3.705 0.997  -1.627 1.018  H52  CRN 12 
CRN H41  1H4  H 0 1 N N N 50.438 37.935 -0.147 2.562  -0.443 -0.123 H41  CRN 13 
CRN H42  2H4  H 0 1 N N N 50.787 36.426 -1.114 2.184  -0.688 -1.845 H42  CRN 14 
CRN H43  3H4  H 0 1 N N N 50.907 37.936 -1.912 2.061  0.936  -1.129 H43  CRN 15 
CRN HN6  HN6  H 0 1 N N N 48.600 38.472 -0.653 -2.424 -0.071 -1.819 HN6  CRN 16 
CRN HN31 1HN3 H 0 0 N N N 45.845 38.012 -0.735 -0.859 0.716  -3.340 HN31 CRN 17 
CRN HN32 2HN3 H 0 0 N N N 46.452 36.656 -1.453 0.770  0.662  -2.938 HN32 CRN 18 
# 
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 
CRN O9 C7   SING N N 1  
CRN O9 HO9  SING N N 2  
CRN C7 O8   DOUB N N 3  
CRN C7 C5   SING N N 4  
CRN C5 N1   SING N N 5  
CRN C5 H51  SING N N 6  
CRN C5 H52  SING N N 7  
CRN N1 C4   SING N N 8  
CRN N1 C2   SING N N 9  
CRN C4 H41  SING N N 10 
CRN C4 H42  SING N N 11 
CRN C4 H43  SING N N 12 
CRN C2 N6   DOUB N N 13 
CRN C2 N3   SING N N 14 
CRN N6 HN6  SING N N 15 
CRN N3 HN31 SING N N 16 
CRN N3 HN32 SING N N 17 
# 
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 
CRN SMILES           ACDLabs              10.04 O=C(O)CN(C(=[N@H])N)C                                                          
CRN InChI            InChI                1.02b InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4- 
CRN InChIKey         InChI                1.02b CVSVTCORWBXHQV-KCHNYCQTDZ                                                      
CRN SMILES_CANONICAL CACTVS               3.341 CN(CC(O)=O)C(N)=N                                                              
CRN SMILES           CACTVS               3.341 CN(CC(O)=O)C(N)=N                                                              
CRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(CC(=O)O)C(=N)N                                                              
CRN SMILES           "OpenEye OEToolkits" 1.5.0 CN(CC(=O)O)C(=N)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 
CRN "SYSTEMATIC NAME" ACDLabs              10.04 N-carbamimidoyl-N-methylglycine               
CRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carbamimidoyl-methyl-amino)ethanoic acid" 
# 
