data_NPS
# 
_chem_comp.id                                    NPS 
_chem_comp.name                                  "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C14 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        230.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VDB 
_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 
NPS C1   C1   C 0 1 Y N N 15.291 -5.214 27.936 15.291 -5.214 27.936 C1   NPS 1  
NPS O2   O2   O 0 1 N N N 16.022 -6.335 27.788 16.022 -6.335 27.788 O2   NPS 2  
NPS C2   C2   C 0 1 Y N N 15.561 -4.057 27.255 15.561 -4.057 27.255 C2   NPS 3  
NPS C14  C14  C 0 1 N N S 10.842 -0.984 29.783 10.842 -0.984 29.783 C14  NPS 4  
NPS C3   C3   C 0 1 Y N N 14.771 -2.943 27.447 14.771 -2.943 27.447 C3   NPS 5  
NPS C4   C4   C 0 1 Y N N 13.702 -2.975 28.320 13.702 -2.975 28.320 C4   NPS 6  
NPS C5   C5   C 0 1 Y N N 13.442 -4.224 29.023 13.442 -4.224 29.023 C5   NPS 7  
NPS C6   C6   C 0 1 Y N N 14.246 -5.292 28.809 14.246 -5.292 28.809 C6   NPS 8  
NPS C7   C7   C 0 1 Y N N 12.863 -1.905 28.563 12.863 -1.905 28.563 C7   NPS 9  
NPS C8   C8   C 0 1 Y N N 11.823 -2.048 29.471 11.823 -2.048 29.471 C8   NPS 10 
NPS C10  C10  C 0 1 N N N 10.245 -0.441 28.507 10.245 -0.441 28.507 C10  NPS 11 
NPS C13  C13  C 0 1 Y N N 12.411 -4.330 29.898 12.411 -4.330 29.898 C13  NPS 12 
NPS C11  C11  C 0 1 Y N N 11.611 -3.244 30.100 11.611 -3.244 30.100 C11  NPS 13 
NPS C12  C12  C 0 1 N N N 17.047 -6.392 26.853 17.047 -6.392 26.853 C12  NPS 14 
NPS O    O    O 0 1 N N N 11.531 1.221  30.127 11.531 1.221  30.127 O    NPS 15 
NPS OXT  OXT  O 0 1 N N N 11.180 0.026  31.854 11.180 0.026  31.854 OXT  NPS 16 
NPS C15  C15  C 0 1 N N N 11.225 0.156  30.646 11.225 0.156  30.646 C15  NPS 17 
NPS H    H    H 0 1 N N N 11.709 1.864  30.803 11.709 1.864  30.803 H    NPS 18 
NPS H14  H14  H 0 1 N N N 10.135 -1.537 30.419 10.135 -1.537 30.419 H14  NPS 19 
NPS H101 1H10 H 0 0 N N N 9.161  -0.309 28.636 9.161  -0.309 28.636 H101 NPS 20 
NPS H102 2H10 H 0 0 N N N 10.707 0.529  28.270 10.707 0.529  28.270 H102 NPS 21 
NPS H103 3H10 H 0 0 N N N 10.433 -1.147 27.685 10.433 -1.148 27.685 H103 NPS 22 
NPS H7   H7   H 0 1 N N N 13.015 -0.966 28.051 13.015 -0.966 28.051 H7   NPS 23 
NPS H11  H11  H 0 1 N N N 10.779 -3.332 30.782 10.779 -3.332 30.782 H11  NPS 24 
NPS H3   H3   H 0 1 N N N 14.991 -2.034 26.907 14.991 -2.034 26.907 H3   NPS 25 
NPS H2   H2   H 0 1 N N N 16.393 -4.017 26.567 16.393 -4.017 26.567 H2   NPS 26 
NPS H13  H13  H 0 1 N N N 12.227 -5.255 30.424 12.227 -5.255 30.424 H13  NPS 27 
NPS H6   H6   H 0 1 N N N 14.058 -6.216 29.335 14.058 -6.216 29.335 H6   NPS 28 
NPS H121 1H12 H 0 0 N N N 16.619 -6.407 25.840 16.619 -6.407 25.840 H121 NPS 29 
NPS H122 2H12 H 0 0 N N N 17.694 -5.510 26.964 17.694 -5.510 26.965 H122 NPS 30 
NPS H123 3H12 H 0 0 N N N 17.640 -7.305 27.014 17.640 -7.305 27.014 H123 NPS 31 
# 
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 
NPS O   C15  SING N N 1  
NPS C15 OXT  DOUB N N 2  
NPS C15 C14  SING Y N 3  
NPS C14 C10  SING N N 4  
NPS C14 C8   SING N N 5  
NPS C8  C7   SING N N 6  
NPS C8  C11  DOUB N N 7  
NPS C7  C4   DOUB Y N 8  
NPS C4  C3   SING N N 9  
NPS C4  C5   SING Y N 10 
NPS C3  C2   DOUB Y N 11 
NPS C2  C1   SING Y N 12 
NPS C11 C13  SING Y N 13 
NPS C13 C5   DOUB N N 14 
NPS C5  C6   SING Y N 15 
NPS C6  C1   DOUB N N 16 
NPS C1  O2   SING Y N 17 
NPS O2  C12  SING Y N 18 
NPS O   H    SING N N 19 
NPS C14 H14  SING N N 20 
NPS C10 H101 SING N N 21 
NPS C10 H102 SING Y N 22 
NPS C10 H103 SING N N 23 
NPS C7  H7   SING Y N 24 
NPS C11 H11  SING N N 25 
NPS C3  H3   SING N N 26 
NPS C2  H2   SING N N 27 
NPS C13 H13  SING N N 28 
NPS C6  H6   SING N N 29 
NPS C12 H121 SING N N 30 
NPS C12 H122 SING N N 31 
NPS C12 H123 SING N N 32 
# 
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 
NPS SMILES           ACDLabs              10.04 O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C                                                                           
NPS InChI            InChI                1.02b InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1/f/h15H 
NPS InChIKey         InChI                1.02b CMWTZPSULFXXJA-GTNTULIADS                                                                                
NPS SMILES_CANONICAL CACTVS               3.341 COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O                                                                         
NPS SMILES           CACTVS               3.341 COc1ccc2cc(ccc2c1)[CH](C)C(O)=O                                                                          
NPS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O                                                                        
NPS SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc2cc(ccc2c1)OC)C(=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 
NPS "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" 
NPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" 
# 
