data_EYV
# 
_chem_comp.id                                    EYV 
_chem_comp.name                                  "(1,3-benzothiazol-2-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-12 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        193.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EYV 
_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        6CE8 
_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 
EYV C1 C1 C 0 1 N N N 2.497  2.158 7.888 2.285  -0.000 -0.985 C1 EYV 1  
EYV C2 C2 C 0 1 Y N N 1.004  2.318 7.800 0.823  -0.084 -0.626 C2 EYV 2  
EYV C3 C3 C 0 1 Y N N -0.947 3.163 7.206 -1.258 0.694  -0.276 C3 EYV 3  
EYV C4 C4 C 0 1 Y N N -1.859 4.054 6.633 -2.335 1.598  -0.189 C4 EYV 4  
EYV C5 C5 C 0 1 Y N N -3.209 3.944 6.949 -3.572 1.164  0.180  C5 EYV 5  
EYV C6 C6 C 0 1 Y N N -3.658 2.940 7.793 -3.796 -0.174 0.476  C6 EYV 6  
EYV C7 C7 C 0 1 Y N N -2.763 2.048 8.370 -2.763 -1.079 0.399  C7 EYV 7  
EYV C8 C8 C 0 1 Y N N -1.413 2.169 8.074 -1.490 -0.653 0.023  C8 EYV 8  
EYV O1 O1 O 0 1 N N N 2.907  3.992 9.380 4.426  0.397  0.178  O1 EYV 9  
EYV C  C9 C 0 1 N N N 3.208  3.413 8.340 3.091  0.280  0.257  C  EYV 10 
EYV O  O2 O 0 1 N N N 4.146  3.821 7.533 2.537  0.399  1.324  O  EYV 11 
EYV S  S1 S 0 1 Y N N -0.068 1.298 8.733 0.027  -1.524 -0.173 S  EYV 12 
EYV N  N1 N 0 1 Y N N 0.437  3.217 7.062 0.026  0.916  -0.618 N  EYV 13 
EYV H1 H1 H 0 1 N N N 2.720  1.353 8.604 2.607  -0.946 -1.422 H1 EYV 14 
EYV H2 H2 H 0 1 N N N 2.877  1.880 6.894 2.437  0.803  -1.706 H2 EYV 15 
EYV H3 H3 H 0 1 N N N -1.519 4.820 5.952 -2.179 2.643  -0.415 H3 EYV 16 
EYV H4 H4 H 0 1 N N N -3.915 4.648 6.533 -4.389 1.868  0.243  H4 EYV 17 
EYV H5 H5 H 0 1 N N N -4.713 2.851 8.004 -4.782 -0.504 0.767  H5 EYV 18 
EYV H6 H6 H 0 1 N N N -3.112 1.274 9.037 -2.937 -2.120 0.630  H6 EYV 19 
EYV H7 H7 H 0 1 N N N 3.457  4.759 9.487 4.901  0.577  1.001  H7 EYV 20 
# 
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 
EYV C4 C5 DOUB Y N 1  
EYV C4 C3 SING Y N 2  
EYV C5 C6 SING Y N 3  
EYV N  C3 SING Y N 4  
EYV N  C2 DOUB Y N 5  
EYV C3 C8 DOUB Y N 6  
EYV O  C  DOUB N N 7  
EYV C6 C7 DOUB Y N 8  
EYV C2 C1 SING N N 9  
EYV C2 S  SING Y N 10 
EYV C1 C  SING N N 11 
EYV C8 C7 SING Y N 12 
EYV C8 S  SING Y N 13 
EYV C  O1 SING N N 14 
EYV C1 H1 SING N N 15 
EYV C1 H2 SING N N 16 
EYV C4 H3 SING N N 17 
EYV C5 H4 SING N N 18 
EYV C6 H5 SING N N 19 
EYV C7 H6 SING N N 20 
EYV O1 H7 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 
EYV SMILES           ACDLabs              12.01 "C(C(O)=O)c2sc1c(cccc1)n2"                                                 
EYV InChI            InChI                1.03  "InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)" 
EYV InChIKey         InChI                1.03  ZOAYQTSFMDZTQA-UHFFFAOYSA-N                                                
EYV SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1sc2ccccc2n1"                                                     
EYV SMILES           CACTVS               3.385 "OC(=O)Cc1sc2ccccc2n1"                                                     
EYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)CC(=O)O"                                                 
EYV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)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 
EYV "SYSTEMATIC NAME" ACDLabs              12.01 "(1,3-benzothiazol-2-yl)acetic acid"     
EYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1,3-benzothiazol-2-yl)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 
EYV "Create component" 2018-02-12 RCSB 
EYV "Initial release"  2018-02-28 RCSB 
#