data_ZZZ # _chem_comp.id ZZZ _chem_comp.name 6-FORMYLTETRAHYDROPTERIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 195.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZZ _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 2CFI _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 ZZZ C7 C7 C 0 1 N N N 31.788 11.383 17.466 -2.146 1.327 -0.999 C7 ZZZ 1 ZZZ N8 N8 N 0 1 N N N 32.121 12.674 18.064 -0.924 1.779 -0.318 N8 ZZZ 2 ZZZ C9 C9 C 0 1 Y N N 33.406 13.014 18.259 0.146 0.905 -0.205 C9 ZZZ 3 ZZZ N1 N1 N 0 1 Y N N 33.771 14.289 18.464 1.369 1.363 0.089 N1 ZZZ 4 ZZZ C2 C2 C 0 1 Y N N 35.088 14.595 18.619 2.390 0.541 0.205 C2 ZZZ 5 ZZZ N2 N2 N 0 1 N N N 35.445 15.890 18.856 3.628 1.051 0.508 N2 ZZZ 6 ZZZ C10 C10 C 0 1 Y N N 34.441 11.964 18.143 -0.050 -0.455 -0.393 C10 ZZZ 7 ZZZ C4 C4 C 0 1 Y N N 35.838 12.387 18.306 1.040 -1.323 -0.268 C4 ZZZ 8 ZZZ N3 N3 N 0 1 Y N N 36.066 13.683 18.536 2.250 -0.800 0.027 N3 ZZZ 9 ZZZ O4 O4 O 0 1 N N N 36.795 11.577 18.228 0.902 -2.527 -0.426 O4 ZZZ 10 ZZZ N5 N5 N 0 1 N N N 34.055 10.628 17.897 -1.335 -0.949 -0.708 N5 ZZZ 11 ZZZ C6 C6 C 0 1 N N R 32.641 10.250 18.030 -2.497 -0.075 -0.481 C6 ZZZ 12 ZZZ C6A C6A C 0 1 N N N 32.214 10.102 19.479 -2.807 -0.012 0.992 C6A ZZZ 13 ZZZ O6A O6A O 0 1 N N N 31.055 9.690 19.713 -2.131 -0.631 1.779 O6A ZZZ 14 ZZZ H7C1 1H7C H 0 0 N N N 31.983 11.449 16.385 -1.974 1.289 -2.075 H7C1 ZZZ 15 ZZZ H7C2 2H7C H 0 0 N N N 30.731 11.163 17.674 -2.963 2.015 -0.781 H7C2 ZZZ 16 ZZZ H8 H8 H 0 1 N N N 31.740 13.369 17.454 -0.867 2.677 0.046 H8 ZZZ 17 ZZZ H2N1 1H2N H 0 0 N N N 34.810 16.659 18.929 3.742 2.006 0.634 H2N1 ZZZ 18 ZZZ H2N2 2H2N H 0 0 N N N 36.439 15.953 18.946 4.388 0.455 0.600 H2N2 ZZZ 19 ZZZ H3 H3 H 0 1 N N N 37.012 13.987 18.652 3.020 -1.384 0.120 H3 ZZZ 20 ZZZ H5 H5 H 0 1 N N N 34.310 10.432 16.950 -1.449 -1.844 -1.065 H5 ZZZ 21 ZZZ H6 H6 H 0 1 N N N 32.512 9.292 17.505 -3.360 -0.462 -1.023 H6 ZZZ 22 ZZZ H6A H6A H 0 1 N N N 32.890 10.345 20.285 -3.634 0.587 1.345 H6A ZZZ 23 # # 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 ZZZ C7 N8 SING N N 1 ZZZ C7 C6 SING N N 2 ZZZ C7 H7C1 SING N N 3 ZZZ C7 H7C2 SING N N 4 ZZZ N8 C9 SING N N 5 ZZZ N8 H8 SING N N 6 ZZZ C9 N1 SING Y N 7 ZZZ C9 C10 DOUB Y N 8 ZZZ N1 C2 DOUB Y N 9 ZZZ C2 N2 SING N N 10 ZZZ C2 N3 SING Y N 11 ZZZ N2 H2N1 SING N N 12 ZZZ N2 H2N2 SING N N 13 ZZZ C10 C4 SING Y N 14 ZZZ C10 N5 SING N N 15 ZZZ C4 N3 SING Y N 16 ZZZ C4 O4 DOUB N N 17 ZZZ N3 H3 SING N N 18 ZZZ N5 C6 SING N N 19 ZZZ N5 H5 SING N N 20 ZZZ C6 C6A SING N N 21 ZZZ C6 H6 SING N N 22 ZZZ C6A O6A DOUB N N 23 ZZZ C6A H6A SING N N 24 # # 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 ZZZ SMILES ACDLabs 10.04 "O=CC1NC=2C(=O)NC(=NC=2NC1)N" ZZZ SMILES_CANONICAL CACTVS 3.341 "NC1=NC2=C(N[C@H](CN2)C=O)C(=O)N1" ZZZ SMILES CACTVS 3.341 "NC1=NC2=C(N[CH](CN2)C=O)C(=O)N1" ZZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C=O" ZZZ SMILES "OpenEye OEToolkits" 1.5.0 "C1C(NC2=C(N1)N=C(NC2=O)N)C=O" ZZZ InChI InChI 1.03 "InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m1/s1" ZZZ InChIKey InChI 1.03 LBARDZPDAYELSB-GSVOUGTGSA-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 ZZZ "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde" ZZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carbaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZZZ "Create component" 2006-02-21 RCSB ZZZ "Modify descriptor" 2011-06-04 RCSB ZZZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZZZ _pdbx_chem_comp_synonyms.name "(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##