data_CC4
# 
_chem_comp.id                                    CC4 
_chem_comp.name                                  "2-(SELANYLMETHYL)PROP-2-ENOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-22 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        165.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CC4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2YDM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
CC4 C4   C4   C  0 1 N N N 12.962 -8.317 -21.714 -2.409 0.053  0.002  C4   CC4 1  
CC4 O1   O1   O  0 1 N N N 11.862 -8.653 -21.329 -3.242 -0.832 0.001  O1   CC4 2  
CC4 C2   C2   C  0 1 N N N 13.979 -8.197 -20.668 -0.979 -0.283 0.001  C2   CC4 3  
CC4 C3   C3   C  0 1 N N N 15.260 -8.229 -20.945 -0.595 -1.558 -0.001 C3   CC4 4  
CC4 C1   C1   C  0 1 N N N 13.561 -8.102 -19.220 0.054  0.815  0.002  C1   CC4 5  
CC4 SE   SE   SE 0 0 N N N 13.788 -6.238 -18.661 1.847  0.025  -0.000 SE   CC4 6  
CC4 H31C H31C H  0 0 N N N 15.986 -8.188 -20.147 0.456  -1.805 -0.002 H31C CC4 7  
CC4 H32C H32C H  0 0 N N N 15.589 -8.297 -21.971 -1.335 -2.344 -0.002 H32C CC4 8  
CC4 H11C H11C H  0 0 N N N 12.509 -8.405 -19.109 -0.072 1.433  -0.887 H11C CC4 9  
CC4 H12C H12C H  0 0 N N N 14.187 -8.762 -18.601 -0.071 1.430  0.893  H12C CC4 10 
CC4 HSE  HSE  H  0 1 N N N 13.395 -6.097 -17.262 2.737  1.306  0.001  HSE  CC4 11 
CC4 OXT  OXT  O  0 1 N N N ?      ?      ?       -2.798 1.344  -0.002 OXT  CC4 12 
CC4 HXT  HXT  H  0 1 N N N ?      ?      ?       -3.750 1.516  -0.005 HXT  CC4 13 
# 
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 
CC4 C4  O1   DOUB N N 1  
CC4 C4  C2   SING N N 2  
CC4 C2  C3   DOUB N N 3  
CC4 C2  C1   SING N N 4  
CC4 C1  SE   SING N N 5  
CC4 SE  HSE  SING N N 6  
CC4 C3  H31C SING N N 7  
CC4 C3  H32C SING N N 8  
CC4 C1  H11C SING N N 9  
CC4 C1  H12C SING N N 10 
CC4 C4  OXT  SING N N 11 
CC4 OXT HXT  SING N N 12 
# 
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 
CC4 SMILES           ACDLabs              12.01 "O=C(O)\C(=C)C[SeH]"                                 
CC4 SMILES_CANONICAL CACTVS               3.370 "OC(=O)C(=C)C[SeH]"                                  
CC4 SMILES           CACTVS               3.370 "OC(=O)C(=C)C[SeH]"                                  
CC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=C(C[SeH])C(=O)O"                                  
CC4 SMILES           "OpenEye OEToolkits" 1.7.0 "C=C(C[SeH])C(=O)O"                                  
CC4 InChI            InChI                1.03  "InChI=1S/C4H6O2Se/c1-3(2-7)4(5)6/h7H,1-2H2,(H,5,6)" 
CC4 InChIKey         InChI                1.03  CHFUUCJSXSBSRN-UHFFFAOYSA-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 
CC4 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(selanylmethyl)prop-2-enoic acid" 
CC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(selanylmethyl)prop-2-enoic 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 
CC4 "Create component"  2011-03-22 EBI  
CC4 "Modify descriptor" 2011-06-04 RCSB 
# 
