data_NEM
# 
_chem_comp.id                                    NEM 
_chem_comp.name                                  "NE2-METHYLATED HISTIDINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-19 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      HIC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        169.181 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     NEM 
_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        1C0G 
_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 
NEM N   N   N 0 1 N N N 22.554 -2.244 76.461 -1.084 1.211  -1.118 N   NEM 1  
NEM CA  CA  C 0 1 N N S 23.751 -2.418 75.632 0.094  0.411  -1.475 CA  NEM 2  
NEM C   C   C 0 1 N N N 23.435 -2.951 74.236 -0.010 -0.025 -2.913 C   NEM 3  
NEM O   O   O 0 1 N N N 24.202 -3.737 73.657 -1.096 -0.204 -3.412 O   NEM 4  
NEM CB  CB  C 0 1 N N N 24.746 -3.348 76.333 0.167  -0.821 -0.572 CB  NEM 5  
NEM CG  CG  C 0 1 Y N N 25.147 -2.920 77.718 0.273  -0.384 0.866  CG  NEM 6  
NEM ND1 ND1 N 0 1 Y N N 25.759 -1.716 77.986 1.252  0.366  1.391  ND1 NEM 7  
NEM CD2 CD2 C 0 1 Y N N 25.050 -3.555 78.900 -0.595 -0.685 1.850  CD2 NEM 8  
NEM CE1 CE1 C 0 1 Y N N 26.003 -1.618 79.275 1.020  0.547  2.663  CE1 NEM 9  
NEM NE2 NE2 N 0 1 Y N N 25.583 -2.723 79.856 -0.124 -0.089 2.989  NE2 NEM 10 
NEM CM  CM  C 0 1 N N N 26.003 -2.935 81.233 -0.744 -0.139 4.316  CM  NEM 11 
NEM OXT OXT O 0 1 N Y N 22.336 -2.513 73.636 1.101  -0.215 -3.641 OXT NEM 12 
NEM H   H   H 0 1 N N N 22.765 -1.888 77.393 -1.022 1.392  -0.128 H   NEM 13 
NEM HN2 HN2 H 0 1 N N N 22.018 -3.110 76.514 -1.889 0.618  -1.255 HN2 NEM 14 
NEM HA  HA  H 0 1 N N N 24.202 -1.406 75.500 0.994  1.012  -1.343 HA  NEM 15 
NEM HB1 1HB H 0 1 N N N 24.351 -4.390 76.351 1.042  -1.414 -0.837 HB1 NEM 16 
NEM HB2 2HB H 0 1 N N N 25.650 -3.493 75.697 -0.732 -1.422 -0.704 HB2 NEM 17 
NEM HD2 HD2 H 0 1 N N N 24.619 -4.558 79.054 -1.493 -1.277 1.757  HD2 NEM 18 
NEM HE1 HE1 H 0 1 N N N 26.476 -0.759 79.780 1.641  1.112  3.342  HE1 NEM 19 
NEM HM1 1HM H 0 1 N N N 26.435 -2.260 82.008 -1.433 0.698  4.426  HM1 NEM 20 
NEM HM2 2HM H 0 1 N N N 25.105 -3.375 81.726 -1.290 -1.076 4.427  HM2 NEM 21 
NEM HM3 3HM H 0 1 N N N 26.731 -3.776 81.168 0.029  -0.076 5.081  HM3 NEM 22 
NEM HXT HXT H 0 1 N Y N 22.139 -2.844 72.767 1.033  -0.495 -4.564 HXT NEM 23 
# 
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 
NEM N   CA  SING N N 1  
NEM N   H   SING N N 2  
NEM N   HN2 SING N N 3  
NEM CA  C   SING N N 4  
NEM CA  CB  SING N N 5  
NEM CA  HA  SING N N 6  
NEM C   O   DOUB N N 7  
NEM C   OXT SING N N 8  
NEM CB  CG  SING N N 9  
NEM CB  HB1 SING N N 10 
NEM CB  HB2 SING N N 11 
NEM CG  ND1 SING Y N 12 
NEM CG  CD2 DOUB Y N 13 
NEM ND1 CE1 DOUB Y N 14 
NEM CD2 NE2 SING Y N 15 
NEM CD2 HD2 SING N N 16 
NEM CE1 NE2 SING Y N 17 
NEM CE1 HE1 SING N N 18 
NEM NE2 CM  SING N N 19 
NEM CM  HM1 SING N N 20 
NEM CM  HM2 SING N N 21 
NEM CM  HM3 SING N N 22 
NEM OXT HXT SING N N 23 
# 
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 
NEM SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ncn(c1)C"                                                                         
NEM InChI            InChI                1.02b "InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H" 
NEM InChIKey         InChI                1.02b BRMWTNUJHUMWMS-LBISWHJPDF                                                                       
NEM SMILES_CANONICAL CACTVS               3.341 "Cn1cnc(C[C@H](N)C(O)=O)c1"                                                                     
NEM SMILES           CACTVS               3.341 "Cn1cnc(C[CH](N)C(O)=O)c1"                                                                      
NEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)C[C@@H](C(=O)O)N"                                                                    
NEM SMILES           "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)CC(C(=O)O)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 
NEM "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-L-histidine                                   
NEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid" 
# 
