data_HMH # _chem_comp.id HMH _chem_comp.name 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 139.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMH _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 2F2G _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 HMH CM2 CM2 C 0 1 N N N 0.375 54.153 49.972 0.485 0.000 3.331 CM2 HMH 1 HMH N1A N1A N 0 1 Y N N 1.782 52.121 49.888 1.385 0.000 1.066 N1A HMH 2 HMH C2A C2A C 0 1 Y N N 0.739 52.805 50.472 0.314 0.000 1.833 C2A HMH 3 HMH N3A N3A N 0 1 Y N N 0.055 52.251 51.483 -0.902 -0.004 1.328 N3A HMH 4 HMH C4A C4A C 0 1 Y N N 0.378 50.977 51.928 -1.091 0.001 0.012 C4A HMH 5 HMH N4A N4A N 0 1 N N N -0.288 50.382 52.967 -2.372 0.001 -0.515 N4A HMH 6 HMH C5A C5A C 0 1 Y N N 1.431 50.271 51.326 0.022 0.000 -0.829 C5A HMH 7 HMH C6A C6A C 0 1 Y N N 2.152 50.902 50.294 1.278 0.000 -0.255 C6A HMH 8 HMH C7A C7A C 0 1 N N N 1.870 48.896 51.803 -0.141 0.000 -2.327 C7A HMH 9 HMH O1 O1 O 0 1 N N N 0.810 48.313 52.569 1.146 -0.000 -2.947 O1 HMH 10 HMH HCM1 1HCM H 0 0 N N N 0.285 54.847 50.820 0.527 1.028 3.692 HCM1 HMH 11 HMH HCM2 2HCM H 0 0 N N N 1.156 54.512 49.286 -0.357 -0.512 3.793 HCM2 HMH 12 HMH HCM3 3HCM H 0 0 N N N -0.586 54.099 49.439 1.411 -0.513 3.590 HCM3 HMH 13 HMH HN41 1HN4 H 0 0 N N N 0.343 50.237 53.729 -3.140 0.001 0.076 HN41 HMH 14 HMH HN42 2HN4 H 0 0 N N N -1.038 50.973 53.264 -2.500 0.000 -1.476 HN42 HMH 15 HMH HC6 HC6 H 0 1 N N N 2.995 50.407 49.835 2.163 0.000 -0.874 HC6 HMH 16 HMH HC71 1HC7 H 0 0 N N N 2.096 48.257 50.936 -0.692 -0.889 -2.632 HC71 HMH 17 HMH HC72 2HC7 H 0 0 N N N 2.773 48.987 52.424 -0.691 0.890 -2.633 HC72 HMH 18 HMH HO1 HO1 H 0 1 N N N 1.100 48.184 53.464 0.996 -0.001 -3.903 HO1 HMH 19 # 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 HMH CM2 C2A SING N N 1 HMH CM2 HCM1 SING N N 2 HMH CM2 HCM2 SING N N 3 HMH CM2 HCM3 SING N N 4 HMH N1A C2A DOUB Y N 5 HMH N1A C6A SING Y N 6 HMH C2A N3A SING Y N 7 HMH N3A C4A DOUB Y N 8 HMH C4A N4A SING N N 9 HMH C4A C5A SING Y N 10 HMH N4A HN41 SING N N 11 HMH N4A HN42 SING N N 12 HMH C5A C6A DOUB Y N 13 HMH C5A C7A SING N N 14 HMH C6A HC6 SING N N 15 HMH C7A O1 SING N N 16 HMH C7A HC71 SING N N 17 HMH C7A HC72 SING N N 18 HMH O1 HO1 SING N N 19 # 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 HMH SMILES ACDLabs 10.04 "n1c(N)c(cnc1C)CO" HMH SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO)c(N)n1" HMH SMILES CACTVS 3.341 "Cc1ncc(CO)c(N)n1" HMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CO" HMH SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CO" HMH InChI InChI 1.03 "InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)" HMH InChIKey InChI 1.03 VUTBELPREDJDDH-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 HMH "SYSTEMATIC NAME" ACDLabs 10.04 "(4-amino-2-methylpyrimidin-5-yl)methanol" HMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-amino-2-methyl-pyrimidin-5-yl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMH "Create component" 2001-09-13 RCSB HMH "Modify descriptor" 2011-06-04 RCSB #