data_LO1
# 
_chem_comp.id                                    LO1 
_chem_comp.name                                  "[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID," 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-28 
_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                        194.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LO1 
_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        1WAX 
_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 
LO1 C1    C1    C 0 1 N N N 42.489 16.710 64.108 -0.002 -0.062 -3.564 C1    LO1 1  
LO1 O1    O1    O 0 1 N N N 43.698 17.138 64.107 -1.109 0.178  -3.997 O1    LO1 2  
LO1 OXT   OXT   O 0 1 N N N 41.468 17.354 63.665 1.018  -0.279 -4.413 OXT   LO1 3  
LO1 C2    C2    C 0 1 N N N 42.250 15.377 64.680 0.226  -0.117 -2.090 C2    LO1 4  
LO1 O2    O2    O 0 1 N N N 41.702 14.561 63.960 1.334  -0.358 -1.657 O2    LO1 5  
LO1 "C1'" "C1'" C 0 1 Y N N 42.603 14.060 66.772 -0.561 0.161  0.135  "C1'" LO1 6  
LO1 "C2'" "C2'" C 0 1 Y N N 43.500 13.971 67.827 -1.521 -0.298 1.027  "C2'" LO1 7  
LO1 "C3'" "C3'" C 0 1 Y N N 43.486 12.869 68.661 -1.285 -0.234 2.386  "C3'" LO1 8  
LO1 "C4'" "C4'" C 0 1 Y N N 42.577 11.859 68.451 -0.095 0.285  2.860  "C4'" LO1 9  
LO1 "C5'" "C5'" C 0 1 Y N N 41.669 11.940 67.413 0.860  0.749  1.974  "C5'" LO1 10 
LO1 "C6'" "C6'" C 0 1 Y N N 41.673 13.035 66.568 0.633  0.684  0.614  "C6'" LO1 11 
LO1 C     C     C 0 1 N N N 42.573 10.675 69.368 0.158  0.353  4.343  C     LO1 12 
LO1 N1    N1    N 0 1 N N N 41.526 10.951 70.349 0.809  -0.887 4.786  N1    LO1 13 
LO1 N7    N7    N 0 1 N N N 42.673 15.207 65.965 -0.796 0.099  -1.240 N7    LO1 14 
LO1 HXT   HXT   H 0 1 N N N 40.572 17.037 63.665 0.870  -0.243 -5.368 HXT   LO1 15 
LO1 "H2'" "H2'" H 0 1 N N N 44.227 14.783 68.001 -2.451 -0.705 0.658  "H2'" LO1 16 
LO1 "H3'" "H3'" H 0 1 N N N 44.204 12.800 69.495 -2.031 -0.592 3.080  "H3'" LO1 17 
LO1 "H5'" "H5'" H 0 1 N N N 40.938 11.129 67.257 1.789  1.155  2.347  "H5'" LO1 18 
LO1 "H6'" "H6'" H 0 1 N N N 40.948 13.100 65.739 1.382  1.042  -0.076 "H6'" LO1 19 
LO1 HC1   1HC   H 0 1 N N N 43.567 10.454 69.822 -0.788 0.474  4.869  HC1   LO1 20 
LO1 HC2   2HC   H 0 1 N N N 42.451 9.699  68.842 0.807  1.201  4.563  HC2   LO1 21 
LO1 H1N1  1H1N  H 0 0 N N N 41.472 11.764 70.962 0.958  -0.798 5.780  H1N1  LO1 22 
LO1 H1N2  2H1N  H 0 0 N N N 41.372 10.452 71.225 0.136  -1.628 4.660  H1N2  LO1 23 
LO1 H7    H7    H 0 1 N N N 43.099 16.025 66.400 -1.696 0.213  -1.584 H7    LO1 24 
# 
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 
LO1 C1    O1    DOUB N N 1  
LO1 C1    OXT   SING N N 2  
LO1 C1    C2    SING N N 3  
LO1 OXT   HXT   SING N N 4  
LO1 C2    O2    DOUB N N 5  
LO1 C2    N7    SING N N 6  
LO1 "C1'" "C2'" DOUB Y N 7  
LO1 "C1'" "C6'" SING Y N 8  
LO1 "C1'" N7    SING N N 9  
LO1 "C2'" "C3'" SING Y N 10 
LO1 "C2'" "H2'" SING N N 11 
LO1 "C3'" "C4'" DOUB Y N 12 
LO1 "C3'" "H3'" SING N N 13 
LO1 "C4'" "C5'" SING Y N 14 
LO1 "C4'" C     SING N N 15 
LO1 "C5'" "C6'" DOUB Y N 16 
LO1 "C5'" "H5'" SING N N 17 
LO1 "C6'" "H6'" SING N N 18 
LO1 C     N1    SING N N 19 
LO1 C     HC1   SING N N 20 
LO1 C     HC2   SING N N 21 
LO1 N1    H1N1  SING N N 22 
LO1 N1    H1N2  SING N N 23 
LO1 N7    H7    SING N N 24 
# 
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 
LO1 SMILES           ACDLabs              10.04 "O=C(Nc1ccc(cc1)CN)C(=O)O"                                                               
LO1 SMILES_CANONICAL CACTVS               3.341 "NCc1ccc(NC(=O)C(O)=O)cc1"                                                               
LO1 SMILES           CACTVS               3.341 "NCc1ccc(NC(=O)C(O)=O)cc1"                                                               
LO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)NC(=O)C(=O)O"                                                               
LO1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)NC(=O)C(=O)O"                                                               
LO1 InChI            InChI                1.03  "InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)" 
LO1 InChIKey         InChI                1.03  RKILOCCSAVHHJT-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 
LO1 "SYSTEMATIC NAME" ACDLabs              10.04 "{[4-(aminomethyl)phenyl]amino}(oxo)acetic acid"       
LO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(aminomethyl)phenyl]amino]-2-oxo-ethanoic 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 
LO1 "Create component"  2004-10-28 EBI  
LO1 "Modify descriptor" 2011-06-04 RCSB 
# 
