data_NEO # _chem_comp.id NEO _chem_comp.name 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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 253.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEO _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 1BR5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NEO N2 N2 N 0 1 Y N N 1.553 0.200 8.716 -1.229 0.019 3.453 N2 NEO 1 NEO C1 C1 C 0 1 Y N N 0.491 0.673 8.014 -1.451 0.328 2.155 C1 NEO 2 NEO C10 C10 C 0 1 Y N N 0.688 1.364 6.803 -0.298 0.282 1.238 C10 NEO 3 NEO N9 N9 N 0 1 Y N N -0.293 1.864 5.993 -0.420 0.566 -0.050 N9 NEO 4 NEO C8 C8 C 0 1 Y N N 0.018 2.566 4.847 0.639 0.510 -0.832 C8 NEO 5 NEO C7 C7 C 0 1 Y N N 1.397 2.751 4.525 1.882 0.158 -0.314 C7 NEO 6 NEO N6 N6 N 0 1 Y N N 2.365 2.224 5.316 2.021 -0.126 0.965 N6 NEO 7 NEO C5 C5 C 0 1 Y N N 2.046 1.541 6.430 0.960 -0.076 1.771 C5 NEO 8 NEO N4 N4 N 0 1 Y N N 3.047 1.066 7.159 1.061 -0.358 3.083 N4 NEO 9 NEO C3 C3 C 0 1 Y N N 2.827 0.395 8.291 0.023 -0.310 3.881 C3 NEO 10 NEO N13 N13 N 0 1 N N N 3.867 0.248 9.105 0.202 -0.611 5.206 N13 NEO 11 NEO C16 C16 C 0 1 N N R -1.143 3.122 3.979 0.504 0.832 -2.298 C16 NEO 12 NEO O21 O21 O 0 1 N N N -2.401 2.633 4.435 1.778 0.704 -2.933 O21 NEO 13 NEO C26 C26 C 0 1 N N R -1.283 4.645 3.828 -0.485 -0.138 -2.944 C26 NEO 14 NEO O22 O22 O 0 1 N N N -2.580 5.078 4.314 -0.009 -1.477 -2.792 O22 NEO 15 NEO C28 C28 C 0 1 N N N -1.077 5.164 2.355 -0.622 0.187 -4.432 C28 NEO 16 NEO O24 O24 O 0 1 N N N -0.052 4.446 1.622 -1.548 -0.718 -5.036 O24 NEO 17 NEO O11 O11 O 0 1 N N N -0.755 0.609 8.608 -2.561 0.630 1.758 O11 NEO 18 NEO HN2 HN2 H 0 1 N N N 1.390 -0.313 9.582 -1.964 0.038 4.086 HN2 NEO 19 NEO H7 H7 H 0 1 N N N 1.724 3.318 3.637 2.741 0.117 -0.967 H7 NEO 20 NEO H131 1H13 H 0 0 N N N 4.824 0.394 8.785 1.083 -0.853 5.533 H131 NEO 21 NEO H132 2H13 H 0 0 N N N 3.813 -0.684 9.513 -0.550 -0.579 5.817 H132 NEO 22 NEO H16 H16 H 0 1 N N N -0.850 2.747 2.970 0.141 1.853 -2.414 H16 NEO 23 NEO H21 H21 H 0 1 N N N -3.111 2.973 3.903 2.063 -0.210 -2.807 H21 NEO 24 NEO H26 H26 H 0 1 N N N -0.463 5.088 4.440 -1.457 -0.041 -2.460 H26 NEO 25 NEO H22 H22 H 0 1 N N N -2.666 6.019 4.220 0.850 -1.519 -3.233 H22 NEO 26 NEO H281 1H28 H 0 0 N N N -2.041 5.153 1.795 -0.986 1.208 -4.549 H281 NEO 27 NEO H282 2H28 H 0 0 N N N -0.870 6.259 2.349 0.349 0.090 -4.917 H282 NEO 28 NEO H24 H24 H 0 1 N N N 0.072 4.759 0.733 -1.604 -0.478 -5.971 H24 NEO 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 NEO N2 C1 SING Y N 1 NEO N2 C3 SING Y N 2 NEO N2 HN2 SING N N 3 NEO C1 C10 SING Y N 4 NEO C1 O11 DOUB N N 5 NEO C10 N9 SING Y N 6 NEO C10 C5 DOUB Y N 7 NEO N9 C8 DOUB Y N 8 NEO C8 C7 SING Y N 9 NEO C8 C16 SING N N 10 NEO C7 N6 DOUB Y N 11 NEO C7 H7 SING N N 12 NEO N6 C5 SING Y N 13 NEO C5 N4 SING Y N 14 NEO N4 C3 DOUB Y N 15 NEO C3 N13 SING N N 16 NEO N13 H131 SING N N 17 NEO N13 H132 SING N N 18 NEO C16 O21 SING N N 19 NEO C16 C26 SING N N 20 NEO C16 H16 SING N N 21 NEO O21 H21 SING N N 22 NEO C26 O22 SING N N 23 NEO C26 C28 SING N N 24 NEO C26 H26 SING N N 25 NEO O22 H22 SING N N 26 NEO C28 O24 SING N N 27 NEO C28 H281 SING N N 28 NEO C28 H282 SING N N 29 NEO 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 NEO SMILES ACDLabs 10.04 "O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO" NEO SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2ncc(nc2C(=O)N1)[C@@H](O)[C@H](O)CO" NEO SMILES CACTVS 3.341 "NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO" NEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(nc2c(n1)N=C(NC2=O)N)[C@H]([C@@H](CO)O)O" NEO SMILES "OpenEye OEToolkits" 1.5.0 "c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O" NEO 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" NEO InChIKey InChI 1.03 BMQYVXCPAOLZOK-INEUFUBQSA-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 NEO "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one" NEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-[(1R,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 NEO "Create component" 1999-07-08 EBI NEO "Modify descriptor" 2011-06-04 RCSB #