data_4CS
# 
_chem_comp.id                                    4CS 
_chem_comp.name                                  "(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ECTOINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        142.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4CS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
4CS O    O    O 0 1 N N N 24.078 41.635 73.382 1.873  -1.293 0.715  O    4CS 1  
4CS C    C    C 0 1 N N N 23.529 40.846 72.613 1.885  -0.315 0.005  C    4CS 2  
4CS OXT  OXT  O 0 1 N N N 24.022 40.622 71.501 3.052  0.253  -0.337 OXT  4CS 3  
4CS CA   CA   C 0 1 N N S 22.227 40.168 73.019 0.589  0.264  -0.502 CA   4CS 4  
4CS CB   CB   C 0 1 N N N 22.201 39.748 74.476 0.206  1.472  0.356  CB   4CS 5  
4CS CAD  CAD  C 0 1 N N N 20.843 39.121 74.807 -1.233 1.880  0.003  CAD  4CS 6  
4CS NAG  NAG  N 0 1 N N N 20.578 37.994 73.875 -2.096 0.721  0.275  NAG  4CS 7  
4CS CAI  CAI  C 0 1 N N N 21.128 37.971 72.584 -1.661 -0.525 -0.092 CAI  4CS 8  
4CS CAA  CAA  C 0 1 N N N 20.853 36.787 71.641 -2.645 -1.667 -0.084 CAA  4CS 9  
4CS N    N    N 0 1 N N N 21.962 39.009 72.147 -0.450 -0.757 -0.441 N    4CS 10 
4CS HOXT HOXT H 0 0 N N N 24.816 41.134 71.397 3.857  -0.157 0.009  HOXT 4CS 11 
4CS HA   HA   H 0 1 N N N 21.430 40.916 72.895 0.718  0.584  -1.536 HA   4CS 12 
4CS HB1  1HB  H 0 1 N N N 22.998 39.012 74.659 0.263  1.206  1.412  HB1  4CS 13 
4CS HB2  2HB  H 0 1 N N N 22.361 40.630 75.113 0.884  2.300  0.148  HB2  4CS 14 
4CS HAD1 1HAD H 0 0 N N N 20.854 38.747 75.841 -1.541 2.724  0.620  HAD1 4CS 15 
4CS HAD2 2HAD H 0 0 N N N 20.053 39.879 74.700 -1.293 2.149  -1.051 HAD2 4CS 16 
4CS HNAG HNAG H 0 0 N N N 19.996 37.237 74.174 -2.958 0.836  0.706  HNAG 4CS 17 
4CS HAA1 1HAA H 0 0 N N N 20.787 37.150 70.605 -3.125 -1.740 -1.060 HAA1 4CS 18 
4CS HAA2 2HAA H 0 0 N N N 21.671 36.056 71.722 -2.120 -2.598 0.133  HAA2 4CS 19 
4CS HAA3 3HAA H 0 0 N N N 19.904 36.308 71.922 -3.401 -1.490 0.681  HAA3 4CS 20 
# 
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 
4CS O   C    DOUB N N 1  
4CS C   OXT  SING N N 2  
4CS C   CA   SING N N 3  
4CS OXT HOXT SING N N 4  
4CS CA  CB   SING N N 5  
4CS CA  N    SING N N 6  
4CS CA  HA   SING N N 7  
4CS CB  CAD  SING N N 8  
4CS CB  HB1  SING N N 9  
4CS CB  HB2  SING N N 10 
4CS CAD NAG  SING N N 11 
4CS CAD HAD1 SING N N 12 
4CS CAD HAD2 SING N N 13 
4CS NAG CAI  SING N N 14 
4CS NAG HNAG SING N N 15 
4CS CAI CAA  SING N N 16 
4CS CAI N    DOUB N N 17 
4CS CAA HAA1 SING N N 18 
4CS CAA HAA2 SING N N 19 
4CS CAA HAA3 SING N N 20 
# 
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 
4CS SMILES           ACDLabs              10.04 O=C(O)C1N=C(NCC1)C                                                                        
4CS InChI            InChI                1.02b InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H 
4CS InChIKey         InChI                1.02b WQXNXVUDBPYKBA-VFDKKNNSDV                                                                 
4CS SMILES_CANONICAL CACTVS               3.341 CC1=N[C@@H](CCN1)C(O)=O                                                                   
4CS SMILES           CACTVS               3.341 CC1=N[CH](CCN1)C(O)=O                                                                     
4CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=N[C@@H](CCN1)C(=O)O                                                                   
4CS SMILES           "OpenEye OEToolkits" 1.5.0 CC1=NC(CCN1)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 
4CS "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" 
4CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" 
# 
