data_IDH
# 
_chem_comp.id                                    IDH 
_chem_comp.name                                  (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H5 I N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-15 
_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                        239.999 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDH 
_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        1GTH 
_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 
IDH N1   N1   N 0 1 N N N 71.052 87.888 58.895 -1.344 0.003  2.460  N1   IDH 1  
IDH C2   C2   C 0 1 N N N 70.647 86.799 58.181 -0.158 -0.051 3.086  C2   IDH 2  
IDH O2   O2   O 0 1 N N N 69.882 86.001 58.665 -0.128 -0.046 4.301  O2   IDH 3  
IDH N3   N3   N 0 1 N N N 71.107 86.620 56.927 0.996  -0.112 2.402  N3   IDH 4  
IDH C4   C4   C 0 1 N N N 72.228 87.280 56.515 1.030  0.121  1.077  C4   IDH 5  
IDH O4   O4   O 0 1 N N N 72.618 87.144 55.412 2.066  -0.017 0.463  O4   IDH 6  
IDH C5   C5   C 0 1 N N S 72.995 88.190 57.436 -0.222 0.550  0.356  C5   IDH 7  
IDH C6   C6   C 0 1 N N N 72.014 88.900 58.382 -1.433 -0.124 1.004  C6   IDH 8  
IDH I5   I5   I 0 1 N Y N 74.023 89.727 56.283 -0.096 -0.031 -1.721 I5   IDH 9  
IDH H1   H1   H 0 1 N N N 70.674 88.016 59.834 -2.154 0.130  2.979  H1   IDH 10 
IDH H3   H3   H 0 1 N N N 70.619 85.993 56.288 1.818  -0.326 2.871  H3   IDH 11 
IDH H5   H5   H 0 1 N N N 73.733 87.599 58.027 -0.329 1.633  0.425  H5   IDH 12 
IDH H6C1 1H6C H 0 0 N N N 72.530 89.456 59.199 -2.347 0.353  0.652  H6C1 IDH 13 
IDH H6C2 2H6C H 0 0 N N N 71.508 89.771 57.903 -1.448 -1.180 0.733  H6C2 IDH 14 
# 
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 
IDH N1 C2   SING N N 1  
IDH N1 C6   SING N N 2  
IDH N1 H1   SING N N 3  
IDH C2 O2   DOUB N N 4  
IDH C2 N3   SING N N 5  
IDH N3 C4   SING N N 6  
IDH N3 H3   SING N N 7  
IDH C4 O4   DOUB N N 8  
IDH C4 C5   SING N N 9  
IDH C5 C6   SING N N 10 
IDH C5 I5   SING N N 11 
IDH C5 H5   SING N N 12 
IDH C6 H6C1 SING N N 13 
IDH C6 H6C2 SING N N 14 
# 
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 
IDH SMILES           ACDLabs              10.04 O=C1NC(=O)NCC1I                                                               
IDH InChI            InChI                1.02b InChI=1/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1/f/h6-7H 
IDH InChIKey         InChI                1.02b YGKCTZPSAOUUMT-BGYQCXTCDH                                                     
IDH SMILES_CANONICAL CACTVS               3.341 I[C@H]1CNC(=O)NC1=O                                                           
IDH SMILES           CACTVS               3.341 I[CH]1CNC(=O)NC1=O                                                            
IDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](C(=O)NC(=O)N1)I                                                      
IDH SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(=O)NC(=O)N1)I                                                           
# 
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 
IDH "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-5-iododihydropyrimidine-2,4(1H,3H)-dione 
IDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S)-5-iodo-1,3-diazinane-2,4-dione           
# 
