data_HMM
# 
_chem_comp.id                                    HMM 
_chem_comp.name                                  5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-19 
_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                        197.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMM 
_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        1D6W 
_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 
HMM C31  C31  C 0 1 N N N 17.370 -17.150 23.945 -1.025 -0.065 3.399  C31  HMM 1  
HMM N07  N07  N 0 1 Y N N 18.025 -16.134 23.137 -0.472 -0.015 2.043  N07  HMM 2  
HMM C08  C08  C 0 1 Y N N 19.144 -16.323 22.325 0.818  -0.245 1.716  C08  HMM 3  
HMM O09  O09  O 0 1 N N N 19.809 -17.358 22.188 1.711  -0.525 2.492  O09  HMM 4  
HMM N10  N10  N 0 1 Y N N 19.382 -15.120 21.661 0.942  -0.112 0.397  N10  HMM 5  
HMM N11  N11  N 0 1 Y N N 18.399 -14.220 22.066 -0.337 0.216  -0.112 N11  HMM 6  
HMM C12  C12  C 0 1 Y N N 17.569 -14.827 22.999 -1.174 0.260  0.922  C12  HMM 7  
HMM O13  O13  O 0 1 N N N 16.589 -14.344 23.561 -2.363 0.507  0.868  O13  HMM 8  
HMM C14  C14  C 0 1 N N N 20.636 -14.696 21.074 2.097  -0.245 -0.495 C14  HMM 9  
HMM C15  C15  C 0 1 N N N 20.534 -13.351 20.393 1.906  0.729  -1.634 C15  HMM 10 
HMM C16  C16  C 0 1 N N N 19.423 -12.595 20.551 0.726  1.032  -2.104 C16  HMM 11 
HMM C17  C17  C 0 1 N N S 18.203 -12.961 21.361 -0.544 0.432  -1.547 C17  HMM 12 
HMM C18  C18  C 0 1 N N N 16.924 -13.116 20.500 -0.835 -0.901 -2.238 C18  HMM 13 
HMM O19  O19  O 0 1 N N N 16.903 -13.847 19.237 -0.991 -0.686 -3.642 O19  HMM 14 
HMM H311 1H31 H 0 0 N N N 16.475 -16.999 24.593 -1.806 -0.823 3.445  H311 HMM 15 
HMM H312 2H31 H 0 0 N N N 17.117 -17.986 23.252 -0.233 -0.315 4.105  H312 HMM 16 
HMM H313 3H31 H 0 0 N N N 18.160 -17.589 24.597 -1.446 0.907  3.655  H313 HMM 17 
HMM H141 1H14 H 0 0 N N N 21.454 -14.700 21.831 3.012  -0.008 0.046  H141 HMM 18 
HMM H142 2H14 H 0 0 N N N 21.033 -15.469 20.375 2.149  -1.262 -0.883 H142 HMM 19 
HMM H151 1H15 H 0 0 N N N 21.307 -12.899 19.749 2.777  1.192  -2.075 H151 HMM 20 
HMM H161 1H16 H 0 0 N N N 19.515 -11.644 19.998 0.655  1.737  -2.920 H161 HMM 21 
HMM H171 1H17 H 0 0 N N N 18.065 -12.114 22.073 -1.376 1.118  -1.702 H171 HMM 22 
HMM H181 1H18 H 0 0 N N N 16.132 -13.553 21.152 -0.006 -1.588 -2.065 H181 HMM 23 
HMM H182 2H18 H 0 0 N N N 16.529 -12.092 20.300 -1.752 -1.329 -1.832 H182 HMM 24 
HMM HO19 HO19 H 0 0 N N N 16.118 -13.942 18.709 -1.172 -1.550 -4.039 HO19 HMM 25 
# 
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 
HMM C31 N07  SING N N 1  
HMM C31 H311 SING N N 2  
HMM C31 H312 SING N N 3  
HMM C31 H313 SING N N 4  
HMM N07 C08  SING Y N 5  
HMM N07 C12  SING Y N 6  
HMM C08 O09  DOUB N N 7  
HMM C08 N10  SING Y N 8  
HMM N10 N11  SING Y N 9  
HMM N10 C14  SING N N 10 
HMM N11 C12  SING Y N 11 
HMM N11 C17  SING N N 12 
HMM C12 O13  DOUB N N 13 
HMM C14 C15  SING N N 14 
HMM C14 H141 SING N N 15 
HMM C14 H142 SING N N 16 
HMM C15 C16  DOUB N N 17 
HMM C15 H151 SING N N 18 
HMM C16 C17  SING N N 19 
HMM C16 H161 SING N N 20 
HMM C17 C18  SING N N 21 
HMM C17 H171 SING N N 22 
HMM C18 O19  SING N N 23 
HMM C18 H181 SING N N 24 
HMM C18 H182 SING N N 25 
HMM O19 HO19 SING N N 26 
# 
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 
HMM SMILES           ACDLabs              10.04 O=C1N(C(=O)N2N1C(C=CC2)CO)C                                                             
HMM InChI            InChI                1.02b InChI=1/C8H11N3O3/c1-9-7(13)10-4-2-3-6(5-12)11(10)8(9)14/h2-3,6,12H,4-5H2,1H3/t6-/m0/s1 
HMM InChIKey         InChI                1.02b YXLVIORYJGPOCZ-LURJTMIEBD                                                               
HMM SMILES_CANONICAL CACTVS               3.341 CN1C(=O)N2CC=C[C@@H](CO)N2C1=O                                                          
HMM SMILES           CACTVS               3.341 CN1C(=O)N2CC=C[CH](CO)N2C1=O                                                            
HMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C(=O)N2CC=C[C@H](N2C1=O)CO                                                           
HMM SMILES           "OpenEye OEToolkits" 1.5.0 CN1C(=O)N2CC=CC(N2C1=O)CO                                                               
# 
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 
HMM "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione 
HMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione        
# 
