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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h16H,11H2 
P6C InChIKey         InChI                1.02b GPHPGFBRJYCUDO-ROMNVGSACC                                                                                           
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                                                                                    
# 
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"    
# 
