data_PT1
# 
_chem_comp.id                                    PT1 
_chem_comp.name                                  "PTEROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N6 O3" 
_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                    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                        312.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PT1 
_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        1BR6 
_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 
PT1 C2   C2   C 0 1 Y N N 0.678  0.705  10.675 1.442  0.012  3.658  C2   PT1 1  
PT1 C3   C3   C 0 1 Y N N 0.798  1.310  9.414  0.159  0.006  3.053  C3   PT1 2  
PT1 C5   C5   C 0 1 Y N N 2.125  1.518  8.935  -0.979 0.001  3.897  C5   PT1 3  
PT1 N6   N6   N 0 1 Y N N -0.251 1.638  8.659  0.006  0.004  1.731  N6   PT1 4  
PT1 C7   C7   C 0 1 Y N N 2.978  0.608  10.859 0.419  0.007  5.733  C7   PT1 5  
PT1 N9   N9   N 0 1 Y N N 3.227  1.172  9.663  -0.798 -0.003 5.224  N9   PT1 6  
PT1 C10  C10  C 0 1 Y N N -0.028 2.207  7.450  -1.205 -0.001 1.218  C10  PT1 7  
PT1 N11  N11  N 0 1 N N N 4.076  0.335  11.612 0.561  0.008  7.107  N11  PT1 8  
PT1 C12  C12  C 0 1 Y N N 1.276  2.427  6.981  -2.328 -0.006 2.044  C12  PT1 9  
PT1 C21  C21  C 0 1 N N N -0.139 7.719  10.880 0.311  0.002  -6.542 C21  PT1 10 
PT1 O22  O22  O 0 1 N N N 0.975  8.347  11.022 1.402  0.008  -7.077 O22  PT1 11 
PT1 O1   O1   O 0 1 N N N -0.569 0.477  11.197 2.564  0.016  2.903  O1   PT1 12 
PT1 N4   N4   N 0 1 Y N N 1.783  0.357  11.420 1.515  0.012  4.978  N4   PT1 13 
PT1 N8   N8   N 0 1 Y N N 2.336  2.085  7.730  -2.199 -0.004 3.354  N8   PT1 14 
PT1 C13  C13  C 0 1 N N N -1.213 2.738  6.677  -1.380 -0.003 -0.278 C13  PT1 15 
PT1 N14  N14  N 0 1 N N N -1.107 4.165  6.530  -0.065 0.002  -0.924 N14  PT1 16 
PT1 C15  C15  C 0 1 Y N N -0.855 4.985  7.624  0.027  0.002  -2.311 C15  PT1 17 
PT1 C16  C16  C 0 1 Y N N 0.194  5.915  7.566  1.278  0.007  -2.923 C16  PT1 18 
PT1 C17  C17  C 0 1 Y N N -1.650 4.939  8.772  -1.129 -0.009 -3.085 C17  PT1 19 
PT1 C18  C18  C 0 1 Y N N 0.438  6.785  8.630  1.373  0.007  -4.291 C18  PT1 20 
PT1 C19  C19  C 0 1 Y N N -1.398 5.817  9.835  -1.041 -0.004 -4.453 C19  PT1 21 
PT1 C20  C20  C 0 1 Y N N -0.363 6.746  9.756  0.212  0.001  -5.071 C20  PT1 22 
PT1 O23  O23  O 0 1 N N N -1.086 7.944  11.724 -0.807 -0.003 -7.292 O23  PT1 23 
PT1 H111 1H11 H 0 0 N N N 3.887  -0.092 12.518 1.447  0.011  7.503  H111 PT1 24 
PT1 H112 2H11 H 0 0 N N N 4.636  1.178  11.732 -0.223 0.008  7.677  H112 PT1 25 
PT1 H12  H12  H 0 1 N N N 1.473  2.881  5.995  -3.314 -0.012 1.605  H12  PT1 26 
PT1 HO1  HO1  H 0 1 N N N -0.650 0.067  12.050 2.800  -0.908 2.747  HO1  PT1 27 
PT1 H131 1H13 H 0 0 N N N -1.334 2.225  5.694  -1.928 -0.896 -0.578 H131 PT1 28 
PT1 H132 2H13 H 0 0 N N N -2.181 2.436  7.139  -1.937 0.883  -0.580 H132 PT1 29 
PT1 H14  H14  H 0 1 N N N -1.956 4.499  6.074  0.740  0.007  -0.384 H14  PT1 30 
PT1 H16  H16  H 0 1 N N N 0.836  5.962  6.670  2.173  0.012  -2.320 H16  PT1 31 
PT1 H17  H17  H 0 1 N N N -2.475 4.210  8.839  -2.098 -0.014 -2.607 H17  PT1 32 
PT1 H18  H18  H 0 1 N N N 1.269  7.508  8.580  2.343  0.013  -4.765 H18  PT1 33 
PT1 H19  H19  H 0 1 N N N -2.021 5.776  10.744 -1.939 -0.008 -5.053 H19  PT1 34 
PT1 H23  H23  H 0 1 N N N -1.908 7.480  11.619 -0.742 -0.003 -8.257 H23  PT1 35 
# 
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 
PT1 C2  C3   SING Y N 1  
PT1 C2  O1   SING N N 2  
PT1 C2  N4   DOUB Y N 3  
PT1 C3  C5   DOUB Y N 4  
PT1 C3  N6   SING Y N 5  
PT1 C5  N9   SING Y N 6  
PT1 C5  N8   SING Y N 7  
PT1 N6  C10  DOUB Y N 8  
PT1 C7  N9   DOUB Y N 9  
PT1 C7  N11  SING N N 10 
PT1 C7  N4   SING Y N 11 
PT1 C10 C12  SING Y N 12 
PT1 C10 C13  SING N N 13 
PT1 N11 H111 SING N N 14 
PT1 N11 H112 SING N N 15 
PT1 C12 N8   DOUB Y N 16 
PT1 C12 H12  SING N N 17 
PT1 C21 O22  DOUB N N 18 
PT1 C21 C20  SING N N 19 
PT1 C21 O23  SING N N 20 
PT1 O1  HO1  SING N N 21 
PT1 C13 N14  SING N N 22 
PT1 C13 H131 SING N N 23 
PT1 C13 H132 SING N N 24 
PT1 N14 C15  SING N N 25 
PT1 N14 H14  SING N N 26 
PT1 C15 C16  DOUB Y N 27 
PT1 C15 C17  SING Y N 28 
PT1 C16 C18  SING Y N 29 
PT1 C16 H16  SING N N 30 
PT1 C17 C19  DOUB Y N 31 
PT1 C17 H17  SING N N 32 
PT1 C18 C20  DOUB Y N 33 
PT1 C18 H18  SING N N 34 
PT1 C19 C20  SING Y N 35 
PT1 C19 H19  SING N N 36 
PT1 O23 H23  SING N N 37 
# 
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 
PT1 SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N                                                                                                             
PT1 InChI            InChI                1.02b InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h21-22H,15H2 
PT1 InChIKey         InChI                1.02b JOAQINSXLLMRCV-HMBCAMDGCH                                                                                                                          
PT1 SMILES_CANONICAL CACTVS               3.341 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1                                                                                                             
PT1 SMILES           CACTVS               3.341 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1                                                                                                             
PT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O                                                                                                           
PT1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O                                                                                                           
# 
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 
PT1 "SYSTEMATIC NAME" ACDLabs              10.04 "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid" 
PT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2-amino-4-hydroxy-pteridin-6-yl)methylamino]benzoic acid"  
# 
