data_CRM # _chem_comp.id CRM _chem_comp.name "3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CARBOXYETHYLLUMAZINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 386.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CRM _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 1KYX _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 CRM C2 C2 C 0 1 Y N N 75.931 43.456 42.771 3.679 -0.045 0.170 C2 CRM 1 CRM O15 O15 O 0 1 N N N 76.879 42.719 42.829 4.587 -0.028 0.978 O15 CRM 2 CRM N3 N3 N 0 1 Y N N 76.019 44.668 42.162 2.464 0.379 0.554 N3 CRM 3 CRM C4 C4 C 0 1 Y N N 75.006 45.598 42.028 1.410 0.379 -0.317 C4 CRM 4 CRM N10 N10 N 0 1 Y N N 75.136 46.795 41.410 0.176 0.796 0.068 N10 CRM 5 CRM C17 C17 C 0 1 N N N 76.392 47.224 40.811 -0.056 1.266 1.436 C17 CRM 6 CRM C18 C18 C 0 1 N N S 76.912 46.752 39.445 -0.472 0.086 2.317 C18 CRM 7 CRM C20 C20 C 0 1 N N S 78.065 47.686 38.950 -0.714 0.576 3.746 C20 CRM 8 CRM C22 C22 C 0 1 N N R 77.572 49.112 38.567 -1.130 -0.603 4.626 C22 CRM 9 CRM C25 C25 C 0 1 N N N 78.679 50.011 37.949 -1.372 -0.113 6.055 C25 CRM 10 CRM O26 O26 O 0 1 N N N 79.323 49.351 36.836 -1.761 -1.215 6.877 O26 CRM 11 CRM O23 O23 O 0 1 N N N 76.520 48.988 37.598 -2.331 -1.182 4.111 O23 CRM 12 CRM O21 O21 O 0 1 N N N 79.053 47.773 40.001 0.486 1.155 4.261 O21 CRM 13 CRM O19 O19 O 0 1 N N N 77.412 45.410 39.612 -1.672 -0.492 1.802 O19 CRM 14 CRM C9 C9 C 0 1 Y N N 74.088 47.654 41.318 -0.832 0.777 -0.830 C9 CRM 15 CRM O16 O16 O 0 1 N N N 74.151 48.757 40.760 -1.945 1.153 -0.507 O16 CRM 16 CRM C8 C8 C 0 1 Y N N 72.752 47.307 41.901 -0.590 0.321 -2.148 C8 CRM 17 CRM C11 C11 C 0 1 N N N 71.476 48.144 41.894 -1.716 0.300 -3.149 C11 CRM 18 CRM C12 C12 C 0 1 N N N 70.559 47.988 40.661 -1.198 -0.231 -4.487 C12 CRM 19 CRM C13 C13 C 0 1 N N N 70.267 46.549 40.267 -2.323 -0.252 -5.489 C13 CRM 20 CRM O28 O28 O 0 1 N N N 70.889 46.092 39.261 -2.100 -0.684 -6.740 O28 CRM 21 CRM O27 O27 O 0 1 N N N 69.448 45.853 40.950 -3.427 0.120 -5.166 O27 CRM 22 CRM N7 N7 N 0 1 Y N N 72.683 46.145 42.484 0.601 -0.083 -2.502 N7 CRM 23 CRM C5 C5 C 0 1 Y N N 73.813 45.223 42.578 1.609 -0.071 -1.626 C5 CRM 24 CRM C6 C6 C 0 1 Y N N 73.653 43.898 43.265 2.957 -0.522 -2.007 C6 CRM 25 CRM O14 O14 O 0 1 N N N 72.578 43.578 43.749 3.186 -0.924 -3.133 O14 CRM 26 CRM N1 N1 N 0 1 Y N N 74.740 43.085 43.318 3.931 -0.488 -1.072 N1 CRM 27 CRM H3 H3 H 0 1 N N N 76.366 44.488 41.220 2.332 0.690 1.464 H3 CRM 28 CRM H171 1H17 H 0 0 N N N 76.373 48.338 40.782 -0.848 2.015 1.434 H171 CRM 29 CRM H172 2H17 H 0 0 N N N 77.194 47.010 41.554 0.859 1.708 1.829 H172 CRM 30 CRM H18 H18 H 0 1 N N N 76.093 46.781 38.688 0.320 -0.662 2.319 H18 CRM 31 CRM H20 H20 H 0 1 N N N 78.495 47.244 38.021 -1.506 1.325 3.743 H20 CRM 32 CRM H22 H22 H 0 1 N N N 77.233 49.596 39.512 -0.338 -1.351 4.629 H22 CRM 33 CRM H251 1H25 H 0 0 N N N 78.281 51.011 37.659 -2.165 0.635 6.053 H251 CRM 34 CRM H252 2H25 H 0 0 N N N 79.418 50.338 38.716 -0.457 0.328 6.448 H252 CRM 35 CRM H26 H26 H 0 1 N N N 79.999 49.900 36.458 -1.903 -0.863 7.767 H26 CRM 36 CRM H23 H23 H 0 1 N N N 76.219 49.858 37.364 -3.004 -0.488 4.126 H23 CRM 37 CRM H21 H21 H 0 1 N N N 79.753 48.340 39.700 1.159 0.461 4.246 H21 CRM 38 CRM H19 H19 H 0 1 N N N 77.733 45.118 38.767 -2.346 0.201 1.817 H19 CRM 39 CRM H111 1H11 H 0 0 N N N 70.892 47.947 42.823 -2.514 -0.346 -2.786 H111 CRM 40 CRM H112 2H11 H 0 0 N N N 71.731 49.219 42.038 -2.101 1.311 -3.285 H112 CRM 41 CRM H121 1H12 H 0 0 N N N 69.607 48.548 40.812 -0.400 0.415 -4.851 H121 CRM 42 CRM H122 2H12 H 0 0 N N N 70.977 48.549 39.793 -0.813 -1.242 -4.352 H122 CRM 43 CRM H28 H28 H 0 1 N N N 70.706 45.192 39.014 -2.822 -0.697 -7.383 H28 CRM 44 CRM H1 H1 H 0 1 N N N 74.660 42.177 43.777 4.825 -0.785 -1.302 H1 CRM 45 # # 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 CRM C2 O15 DOUB N N 1 CRM C2 N3 SING Y N 2 CRM C2 N1 SING Y N 3 CRM N3 C4 SING Y N 4 CRM N3 H3 SING N N 5 CRM C4 N10 SING Y N 6 CRM C4 C5 DOUB Y N 7 CRM N10 C17 SING N N 8 CRM N10 C9 SING Y N 9 CRM C17 C18 SING N N 10 CRM C17 H171 SING N N 11 CRM C17 H172 SING N N 12 CRM C18 C20 SING N N 13 CRM C18 O19 SING N N 14 CRM C18 H18 SING N N 15 CRM C20 C22 SING N N 16 CRM C20 O21 SING N N 17 CRM C20 H20 SING N N 18 CRM C22 C25 SING N N 19 CRM C22 O23 SING N N 20 CRM C22 H22 SING N N 21 CRM C25 O26 SING N N 22 CRM C25 H251 SING N N 23 CRM C25 H252 SING N N 24 CRM O26 H26 SING N N 25 CRM O23 H23 SING N N 26 CRM O21 H21 SING N N 27 CRM O19 H19 SING N N 28 CRM C9 O16 DOUB N N 29 CRM C9 C8 SING Y N 30 CRM C8 C11 SING N N 31 CRM C8 N7 DOUB Y N 32 CRM C11 C12 SING N N 33 CRM C11 H111 SING N N 34 CRM C11 H112 SING N N 35 CRM C12 C13 SING N N 36 CRM C12 H121 SING N N 37 CRM C12 H122 SING N N 38 CRM C13 O28 SING N N 39 CRM C13 O27 DOUB N N 40 CRM O28 H28 SING N N 41 CRM N7 C5 SING Y N 42 CRM C5 C6 SING Y N 43 CRM C6 O14 DOUB N N 44 CRM C6 N1 SING Y N 45 CRM N1 H1 SING N N 46 # # 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 CRM SMILES ACDLabs 10.04 "O=C1NC(=O)NC=2N(C(=O)C(=NC1=2)CCC(=O)O)CC(O)C(O)C(O)CO" CRM SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O" CRM SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O" CRM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O" CRM SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O" CRM InChI InChI 1.03 "InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1" CRM InChIKey InChI 1.03 PTYCEIBBGGLADD-PJKMHFRUSA-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 CRM "SYSTEMATIC NAME" ACDLabs 10.04 "1-[6-(2-carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl]-1-deoxy-D-ribitol" CRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic 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 CRM "Create component" 2002-02-13 RCSB CRM "Modify descriptor" 2011-06-04 RCSB CRM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CRM _pdbx_chem_comp_synonyms.name CARBOXYETHYLLUMAZINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##