data_PAA
# 
_chem_comp.id                                    PAA 
_chem_comp.name                                  "(N-METHYLPYRIDYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        152.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAA 
_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        1HBT 
_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 
PAA CM     CM     C 0 1 N N N 15.951 19.096 17.188 3.853  -0.002 -0.521 CM     PAA 1  
PAA N1     N1     N 1 1 Y N N 15.468 18.190 16.158 2.443  -0.001 -0.123 N1     PAA 2  
PAA C2     C2     C 0 1 Y N N 15.103 18.711 14.968 1.825  1.152  0.047  C2     PAA 3  
PAA C3     C3     C 0 1 Y N N 14.575 17.865 14.009 0.496  1.193  0.422  C3     PAA 4  
PAA C4     C4     C 0 1 Y N N 14.417 16.494 14.266 -0.188 0.002  0.618  C4     PAA 5  
PAA C5     C5     C 0 1 Y N N 14.812 16.000 15.499 0.495  -1.190 0.430  C5     PAA 6  
PAA C6     C6     C 0 1 Y N N 15.345 16.856 16.469 1.824  -1.152 0.050  C6     PAA 7  
PAA "C2'"  "C2'"  C 0 1 N N N 13.835 15.578 13.206 -1.638 0.004  1.027  "C2'"  PAA 8  
PAA "C1'"  "C1'"  C 0 1 N N N 12.959 16.371 12.271 -2.507 -0.001 -0.204 "C1'"  PAA 9  
PAA "O1'"  "O1'"  O 0 1 N N N 11.784 16.640 12.568 -2.000 -0.005 -1.301 "O1'"  PAA 10 
PAA "O2'"  "O2'"  O 0 1 N Y N 13.541 16.703 11.121 -3.844 0.000  -0.083 "O2'"  PAA 11 
PAA HM1    1HM    H 0 1 N N N 16.252 18.665 18.171 4.482  0.001  0.369  HM1    PAA 12 
PAA HM2    2HM    H 0 1 N N N 16.797 19.694 16.778 4.063  -0.894 -1.111 HM2    PAA 13 
PAA HM3    3HM    H 0 1 N N N 15.189 19.892 17.358 4.063  0.886  -1.118 HM3    PAA 14 
PAA H2     H2     H 0 1 N N N 15.231 19.791 14.785 2.364  2.075  -0.109 H2     PAA 15 
PAA H3     H3     H 0 1 N N N 14.278 18.286 13.033 -0.005 2.140  0.560  H3     PAA 16 
PAA H5     H5     H 0 1 N N N 14.701 14.922 15.708 -0.005 -2.136 0.574  H5     PAA 17 
PAA H6     H6     H 0 1 N N N 15.661 16.486 17.458 2.363  -2.076 -0.100 H6     PAA 18 
PAA "H2'1" "1H2'" H 0 0 N N N 14.626 15.012 12.660 -1.848 -0.884 1.623  "H2'1" PAA 19 
PAA "H2'2" "2H2'" H 0 0 N N N 13.294 14.710 13.652 -1.848 0.896  1.617  "H2'2" PAA 20 
PAA HO2    HO2    H 0 1 N N N 12.988 17.203 10.531 -4.401 -0.003 -0.873 HO2    PAA 21 
# 
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 
PAA CM    N1     SING N N 1  
PAA CM    HM1    SING N N 2  
PAA CM    HM2    SING N N 3  
PAA CM    HM3    SING N N 4  
PAA N1    C2     SING Y N 5  
PAA N1    C6     DOUB Y N 6  
PAA C2    C3     DOUB Y N 7  
PAA C2    H2     SING N N 8  
PAA C3    C4     SING Y N 9  
PAA C3    H3     SING N N 10 
PAA C4    C5     DOUB Y N 11 
PAA C4    "C2'"  SING N N 12 
PAA C5    C6     SING Y N 13 
PAA C5    H5     SING N N 14 
PAA C6    H6     SING N N 15 
PAA "C2'" "C1'"  SING N N 16 
PAA "C2'" "H2'1" SING N N 17 
PAA "C2'" "H2'2" SING N N 18 
PAA "C1'" "O1'"  DOUB N N 19 
PAA "C1'" "O2'"  SING N N 20 
PAA "O2'" HO2    SING N N 21 
# 
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 
PAA SMILES           ACDLabs              10.04 O=C(O)Cc1cc[n+](cc1)C                                                           
PAA InChI            InChI                1.02b InChI=1/C8H9NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h2-5H,6H2,1H3/p+1/fC8H10NO2/h10H/q+1 
PAA InChIKey         InChI                1.02b JOZKJTBUHCQAGZ-YOJDIXPACY                                                       
PAA SMILES_CANONICAL CACTVS               3.341 C[n+]1ccc(CC(O)=O)cc1                                                           
PAA SMILES           CACTVS               3.341 C[n+]1ccc(CC(O)=O)cc1                                                           
PAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)CC(=O)O                                                           
PAA SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)CC(=O)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 
PAA "SYSTEMATIC NAME" ACDLabs              10.04 4-(carboxymethyl)-1-methylpyridinium          
PAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1-methylpyridin-1-ium-4-yl)ethanoic acid" 
# 
