data_P6C # _chem_comp.id P6C _chem_comp.name "2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-27 _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 233.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6C _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 P6C N17 N17 N 0 1 N N N 49.492 42.199 22.055 -1.846 -0.000 -3.855 N17 P6C 1 P6C C16 C16 C 0 1 Y N N 49.879 43.533 21.770 -1.267 0.000 -2.602 C16 P6C 2 P6C N15 N15 N 0 1 Y N N 48.792 44.453 21.751 -2.060 0.000 -1.547 N15 P6C 3 P6C C14 C14 C 0 1 Y N N 49.037 45.763 21.406 -1.539 0.000 -0.317 C14 P6C 4 P6C C9 C9 C 0 1 Y N N 50.479 46.144 21.114 -0.078 -0.005 -0.183 C9 P6C 5 P6C N10 N10 N 0 1 Y N N 50.774 47.467 20.772 0.466 0.000 1.026 N10 P6C 6 P6C C8 C8 C 0 1 Y N N 51.557 45.186 21.262 0.692 0.000 -1.367 C8 P6C 7 P6C N7 N7 N 0 1 Y N N 51.267 43.830 21.433 0.060 0.000 -2.520 N7 P6C 8 P6C C5 C5 C 0 1 N N N 53.032 45.591 20.731 2.197 0.000 -1.309 C5 P6C 9 P6C C6 C6 C 0 1 N N N 54.393 45.824 21.484 2.735 -1.248 -2.011 C6 P6C 10 P6C C4 C4 C 0 1 N N N 53.132 45.313 19.144 2.734 1.250 -2.010 C4 P6C 11 P6C N13 N13 N 0 1 Y N N 48.030 46.785 21.298 -2.294 -0.000 0.783 N13 P6C 12 P6C C12 C12 C 0 1 Y N N 48.345 48.162 20.972 -1.716 -0.000 1.964 C12 P6C 13 P6C C11 C11 C 0 1 Y N N 49.739 48.428 20.738 -0.318 -0.000 2.091 C11 P6C 14 P6C C1 C1 C 0 1 N N N 50.154 49.793 20.414 0.288 0.000 3.441 C1 P6C 15 P6C O2 O2 O 0 1 N N N 49.197 50.684 20.384 1.628 0.000 3.577 O2 P6C 16 P6C O3 O3 O 0 1 N N N 51.458 50.077 20.106 -0.421 0.000 4.426 O3 P6C 17 P6C H171 1H17 H 0 0 N N N 48.769 41.888 21.407 -2.812 -0.000 -3.943 H171 P6C 18 P6C H172 2H17 H 0 0 N N N 50.271 41.540 22.069 -1.287 -0.000 -4.647 H172 P6C 19 P6C H5 H5 H 0 1 N N N 52.976 46.528 21.334 2.521 0.000 -0.268 H5 P6C 20 P6C H61 1H6 H 0 1 N N N 54.554 44.885 22.064 2.352 -2.138 -1.511 H61 P6C 21 P6C H62 2H6 H 0 1 N N N 55.409 46.103 21.118 2.411 -1.248 -3.051 H62 P6C 22 P6C H63 3H6 H 0 1 N N N 54.155 46.592 22.257 3.824 -1.248 -1.969 H63 P6C 23 P6C H41 1H4 H 0 1 N N N 52.324 45.829 18.575 2.352 2.139 -1.511 H41 P6C 24 P6C H42 2H4 H 0 1 N N N 54.148 45.592 18.778 3.824 1.250 -1.969 H42 P6C 25 P6C H43 3H4 H 0 1 N N N 52.865 44.262 18.884 2.411 1.250 -3.051 H43 P6C 26 P6C H12 H12 H 0 1 N N N 47.578 48.952 20.907 -2.329 -0.001 2.853 H12 P6C 27 P6C H2 H2 H 0 1 N N N 49.467 51.570 20.174 2.025 0.001 4.459 H2 P6C 28 # 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 P6C N17 C16 SING N N 1 P6C N17 H171 SING N N 2 P6C N17 H172 SING N N 3 P6C C16 N15 DOUB Y N 4 P6C C16 N7 SING Y N 5 P6C N15 C14 SING Y N 6 P6C C14 C9 DOUB Y N 7 P6C C14 N13 SING Y N 8 P6C C9 N10 SING Y N 9 P6C C9 C8 SING Y N 10 P6C N10 C11 DOUB Y N 11 P6C C8 N7 DOUB Y N 12 P6C C8 C5 SING N N 13 P6C C5 C6 SING N N 14 P6C C5 C4 SING N N 15 P6C C5 H5 SING N N 16 P6C C6 H61 SING N N 17 P6C C6 H62 SING N N 18 P6C C6 H63 SING N N 19 P6C C4 H41 SING N N 20 P6C C4 H42 SING N N 21 P6C C4 H43 SING N N 22 P6C N13 C12 DOUB Y N 23 P6C C12 C11 SING Y N 24 P6C C12 H12 SING N N 25 P6C C11 C1 SING N N 26 P6C C1 O2 SING N N 27 P6C C1 O3 DOUB N N 28 P6C O2 H2 SING N N 29 # 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 P6C SMILES ACDLabs 10.04 "O=C(O)c1nc2c(nc1)nc(nc2C(C)C)N" P6C SMILES_CANONICAL CACTVS 3.341 "CC(C)c1nc(N)nc2ncc(nc12)C(O)=O" P6C SMILES CACTVS 3.341 "CC(C)c1nc(N)nc2ncc(nc12)C(O)=O" P6C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c2c(ncc(n2)C(=O)O)nc(n1)N" P6C SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c2c(ncc(n2)C(=O)O)nc(n1)N" P6C InChI InChI 1.03 "InChI=1S/C10H11N5O2/c1-4(2)6-7-8(15-10(11)14-6)12-3-5(13-7)9(16)17/h3-4H,1-2H3,(H,16,17)(H2,11,12,14,15)" P6C InChIKey InChI 1.03 GPHPGFBRJYCUDO-UHFFFAOYSA-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 P6C "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-4-(1-methylethyl)pteridine-6-carboxylic acid" P6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-4-propan-2-yl-pteridine-6-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 P6C "Create component" 2002-09-27 RCSB P6C "Modify descriptor" 2011-06-04 RCSB #