data_6CS # _chem_comp.id 6CS _chem_comp.name "(4S,5S)-5-HYDROXY-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 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 158.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _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 6CS O O O 0 1 N N N 15.655 24.220 32.783 1.486 -1.825 0.711 O 6CS 1 6CS C C C 0 1 N N N 16.376 23.653 31.940 1.655 -0.864 -0.001 C 6CS 2 6CS OXT OXT O 0 1 N N N 16.588 24.077 30.781 2.898 -0.489 -0.339 OXT 6CS 3 6CS CA CA C 0 1 N N S 17.045 22.311 32.350 0.468 -0.089 -0.515 CA 6CS 4 6CS N N N 0 1 N N N 18.196 22.015 31.468 -0.724 -0.925 -0.433 N 6CS 5 6CS CAI CAI C 0 1 N N N 19.285 21.247 31.920 -1.879 -0.491 -0.084 CAI 6CS 6 6CS CAA CAA C 0 1 N N N 20.445 20.961 30.983 -3.036 -1.456 -0.052 CAA 6CS 7 6CS NAG NAG N 0 1 N N N 19.338 20.747 33.229 -2.101 0.816 0.261 NAG 6CS 8 6CS CG2 CG2 C 0 1 N N N 18.235 20.994 34.175 -1.060 1.813 -0.034 CG2 6CS 9 6CS CB CB C 0 1 N N S 17.471 22.280 33.838 0.294 1.180 0.322 CB 6CS 10 6CS OG1 OG1 O 0 1 N N N 16.318 22.272 34.669 1.347 2.100 0.027 OG1 6CS 11 6CS HXT HXT H 0 1 N N N 16.116 24.891 30.650 3.627 -1.019 0.011 HXT 6CS 12 6CS HA HA H 0 1 N N N 16.285 21.526 32.226 0.642 0.187 -1.555 HA 6CS 13 6CS HN HN H 0 1 N N N 20.133 20.217 33.524 -2.929 1.079 0.692 HN 6CS 14 6CS HAA1 1HAA H 0 0 N N N 20.074 20.892 29.950 -2.692 -2.446 -0.351 HAA1 6CS 15 6CS HAA2 2HAA H 0 0 N N N 21.182 21.774 31.054 -3.443 -1.502 0.958 HAA2 6CS 16 6CS HAA3 3HAA H 0 0 N N N 20.919 20.010 31.267 -3.811 -1.117 -0.740 HAA3 6CS 17 6CS HG21 1HG2 H 0 0 N N N 17.535 20.146 34.130 -1.082 2.069 -1.093 HG21 6CS 18 6CS HG22 2HG2 H 0 0 N N N 18.665 21.105 35.181 -1.222 2.707 0.568 HG22 6CS 19 6CS HB HB H 0 1 N N N 18.102 23.165 34.006 0.313 0.927 1.382 HB 6CS 20 6CS HOG1 HOG1 H 0 0 N N N 16.584 22.270 35.581 1.297 2.928 0.525 HOG1 6CS 21 # 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 6CS O C DOUB N N 1 6CS C OXT SING N N 2 6CS C CA SING N N 3 6CS OXT HXT SING N N 4 6CS CA N SING N N 5 6CS CA CB SING N N 6 6CS CA HA SING N N 7 6CS N CAI DOUB N N 8 6CS CAI CAA SING N N 9 6CS CAI NAG SING N N 10 6CS CAA HAA1 SING N N 11 6CS CAA HAA2 SING N N 12 6CS CAA HAA3 SING N N 13 6CS NAG CG2 SING N N 14 6CS NAG HN SING N N 15 6CS CG2 CB SING N N 16 6CS CG2 HG21 SING N N 17 6CS CG2 HG22 SING N N 18 6CS CB OG1 SING N N 19 6CS CB HB SING N N 20 6CS OG1 HOG1 SING N N 21 # 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 6CS SMILES ACDLabs 10.04 "O=C(O)C1N=C(NCC1O)C" 6CS SMILES_CANONICAL CACTVS 3.341 "CC1=N[C@@H]([C@@H](O)CN1)C(O)=O" 6CS SMILES CACTVS 3.341 "CC1=N[CH]([CH](O)CN1)C(O)=O" 6CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=N[C@@H]([C@H](CN1)O)C(=O)O" 6CS SMILES "OpenEye OEToolkits" 1.5.0 "CC1=NC(C(CN1)O)C(=O)O" 6CS InChI InChI 1.03 "InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1" 6CS InChIKey InChI 1.03 KIIBBJKLKFTNQO-WHFBIAKZSA-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 6CS "SYSTEMATIC NAME" ACDLabs 10.04 "(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" 6CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic 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 6CS "Create component" 2007-06-15 RCSB 6CS "Modify descriptor" 2011-06-04 RCSB #