data_NEU # _chem_comp.id NEU _chem_comp.name L-NEOPTERIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-20 _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 253.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEU _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 ? _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 NEU N2 N2 N 0 1 Y N N 41.282 17.853 14.312 3.338 -1.296 -0.004 N2 NEU 1 NEU C1 C1 C 0 1 Y N N 41.561 17.302 13.120 2.016 -1.442 0.245 C1 NEU 2 NEU C10 C10 C 0 1 Y N N 40.521 16.879 12.264 1.177 -0.232 0.198 C10 NEU 3 NEU N9 N9 N 0 1 Y N N 40.813 16.294 11.063 -0.128 -0.277 0.425 N9 NEU 4 NEU C8 C8 C 0 1 Y N N 39.655 15.840 10.329 -0.838 0.832 0.371 C8 NEU 5 NEU C7 C7 C 0 1 Y N N 38.404 15.864 10.873 -0.227 2.048 0.080 C7 NEU 6 NEU N6 N6 N 0 1 Y N N 38.141 16.555 12.041 1.070 2.113 -0.147 N6 NEU 7 NEU C5 C5 C 0 1 Y N N 39.179 17.036 12.775 1.804 1.001 -0.098 C5 NEU 8 NEU N4 N4 N 0 1 Y N N 38.906 17.664 13.915 3.131 1.024 -0.323 N4 NEU 9 NEU C3 C3 C 0 1 Y N N 39.920 18.055 14.659 3.858 -0.065 -0.276 C3 NEU 10 NEU N13 N13 N 0 1 N N N 39.731 18.714 15.757 5.203 0.036 -0.516 N13 NEU 11 NEU C16 C16 C 0 1 N N S 39.832 15.215 9.064 -2.322 0.784 0.628 C16 NEU 12 NEU O21 O21 O 0 1 N N N 41.314 15.094 8.555 -2.559 0.390 1.981 O21 NEU 13 NEU C26 C26 C 0 1 N N R 39.405 15.975 7.777 -2.970 -0.229 -0.318 C26 NEU 14 NEU O22 O22 O 0 1 N N N 40.149 17.367 7.738 -2.733 0.165 -1.672 O22 NEU 15 NEU C28 C28 C 0 1 N N N 37.869 16.564 7.717 -4.477 -0.278 -0.058 C28 NEU 16 NEU O24 O24 O 0 1 N N N 37.082 15.336 7.908 -5.066 -1.305 -0.859 O24 NEU 17 NEU O11 O11 O 0 1 N N N 42.823 17.189 12.765 1.537 -2.532 0.495 O11 NEU 18 NEU HN2 HN2 H 0 1 N N N 42.015 18.115 14.940 3.920 -2.071 0.018 HN2 NEU 19 NEU H7 H7 H 0 1 N N N 37.603 15.332 10.381 -0.822 2.949 0.041 H7 NEU 20 NEU H131 1H13 H 0 0 N N N 38.835 18.954 16.131 5.596 0.901 -0.716 H131 NEU 21 NEU H132 2H13 H 0 0 N N N 40.607 18.949 16.178 5.763 -0.755 -0.483 H132 NEU 22 NEU H16 H16 H 0 1 N N N 39.259 14.318 9.340 -2.753 1.770 0.456 H16 NEU 23 NEU H21 H21 H 0 1 N N N 41.322 15.070 7.605 -2.163 -0.485 2.091 H21 NEU 24 NEU H26 H26 H 0 1 N N N 39.594 15.217 7.003 -2.539 -1.215 -0.146 H26 NEU 25 NEU H22 H22 H 0 1 N N N 40.298 17.672 8.625 -3.129 1.040 -1.782 H22 NEU 26 NEU H281 1H28 H 0 0 N N N 37.634 17.106 6.789 -4.657 -0.491 0.996 H281 NEU 27 NEU H282 2H28 H 0 0 N N N 37.677 17.309 8.503 -4.922 0.684 -0.315 H282 NEU 28 NEU H24 H24 H 0 1 N N N 36.912 14.934 7.064 -6.013 -1.302 -0.665 H24 NEU 29 # # 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 NEU N2 C1 SING Y N 1 NEU N2 C3 SING Y N 2 NEU N2 HN2 SING N N 3 NEU C1 C10 SING Y N 4 NEU C1 O11 DOUB N N 5 NEU C10 N9 SING Y N 6 NEU C10 C5 DOUB Y N 7 NEU N9 C8 DOUB Y N 8 NEU C8 C7 SING Y N 9 NEU C8 C16 SING N N 10 NEU C7 N6 DOUB Y N 11 NEU C7 H7 SING N N 12 NEU N6 C5 SING Y N 13 NEU C5 N4 SING Y N 14 NEU N4 C3 DOUB Y N 15 NEU C3 N13 SING N N 16 NEU N13 H131 SING N N 17 NEU N13 H132 SING N N 18 NEU C16 O21 SING N N 19 NEU C16 C26 SING N N 20 NEU C16 H16 SING N N 21 NEU O21 H21 SING N N 22 NEU C26 O22 SING N N 23 NEU C26 C28 SING N N 24 NEU C26 H26 SING N N 25 NEU O22 H22 SING N N 26 NEU C28 O24 SING N N 27 NEU C28 H281 SING N N 28 NEU C28 H282 SING N N 29 NEU O24 H24 SING N N 30 # # 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 NEU SMILES ACDLabs 10.04 "O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO" NEU SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO" NEU SMILES CACTVS 3.341 "NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO" NEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O" NEU SMILES "OpenEye OEToolkits" 1.5.0 "c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O" NEU InChI InChI 1.03 "InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1" NEU InChIKey InChI 1.03 BMQYVXCPAOLZOK-XINAWCOVSA-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 NEU "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one" NEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NEU "Create component" 2004-08-20 RCSB NEU "Modify descriptor" 2011-06-04 RCSB NEU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NEU _pdbx_chem_comp_synonyms.name "2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##