data_15Y
# 
_chem_comp.id                                    15Y 
_chem_comp.name                                  "(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-16 
_chem_comp.pdbx_modified_date                    2013-03-08 
_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                        227.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15Y 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4HFP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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 
15Y S   S   S 0 1 N N N 2.627 13.756 0.106  2.177  0.625  -0.018 S   15Y 1  
15Y O1  O1  O 0 1 N N N 1.796 12.587 0.188  2.569  0.789  -1.374 O1  15Y 2  
15Y O2  O2  O 0 1 N N N 2.519 14.499 1.336  1.725  1.699  0.796  O2  15Y 3  
15Y C1  C1  C 0 1 N N N 2.859 12.535 -4.232 -2.049 1.546  -0.442 C1  15Y 4  
15Y C2  C2  C 0 1 N N S 3.206 13.656 -5.211 -3.060 0.734  0.376  C2  15Y 5  
15Y C3  C3  C 0 1 N N N 2.180 14.779 -5.095 -2.909 -0.738 -0.015 C3  15Y 6  
15Y C4  C4  C 0 1 Y N N 2.018 15.182 -3.641 -1.450 -1.117 -0.011 C4  15Y 7  
15Y C5  C5  C 0 1 Y N N 1.504 16.435 -3.308 -1.125 -2.464 -0.011 C5  15Y 8  
15Y C6  C6  C 0 1 Y N N 1.357 16.810 -1.970 0.197  -2.866 -0.013 C6  15Y 9  
15Y C7  C7  C 0 1 Y N N 1.709 15.964 -0.914 1.205  -1.919 -0.017 C7  15Y 10 
15Y C8  C8  C 0 1 Y N N 2.227 14.690 -1.137 0.889  -0.577 -0.014 C8  15Y 11 
15Y C9  C9  C 0 1 Y N N 2.410 14.244 -2.548 -0.445 -0.165 -0.008 C9  15Y 12 
15Y C10 C10 C 0 1 N N N 3.304 13.130 -6.640 -4.480 1.210  0.063  C10 15Y 13 
15Y N   N   N 0 1 N N N 2.910 13.024 -2.861 -0.698 1.205  0.010  N   15Y 14 
15Y H1  H1  H 0 1 N N N 1.845 12.166 -4.448 -2.153 1.302  -1.499 H1  15Y 15 
15Y H2  H2  H 0 1 N N N 3.581 11.714 -4.351 -2.226 2.611  -0.294 H2  15Y 16 
15Y H3  H3  H 0 1 N N N 4.189 14.062 -4.929 -2.856 0.855  1.440  H3  15Y 17 
15Y H4  H4  H 0 1 N N N 2.522 15.647 -5.678 -3.448 -1.360 0.700  H4  15Y 18 
15Y H5  H5  H 0 1 N N N 1.213 14.431 -5.487 -3.322 -0.892 -1.012 H5  15Y 19 
15Y H6  H6  H 0 1 N N N 1.217 17.121 -4.091 -1.910 -3.205 -0.009 H6  15Y 20 
15Y H7  H7  H 0 1 N N N 0.958 17.788 -1.744 0.442  -3.917 -0.012 H7  15Y 21 
15Y H8  H8  H 0 1 N N N 1.576 16.307 0.101  2.239  -2.231 -0.020 H8  15Y 22 
15Y H9  H9  H 0 1 N N N 4.051 12.324 -6.684 -5.196 0.612  0.626  H9  15Y 23 
15Y H10 H10 H 0 1 N N N 2.325 12.740 -6.955 -4.582 2.258  0.343  H10 15Y 24 
15Y H11 H11 H 0 1 N N N 3.606 13.947 -7.311 -4.674 1.098  -1.004 H11 15Y 25 
15Y H12 H12 H 0 1 N N N 2.416 12.359 -2.301 -0.002 1.709  -0.518 H12 15Y 26 
15Y O3  OXT O 0 1 N Y N ?     ?      ?      3.368  0.012  0.703  O3  15Y 27 
15Y HXT HXT H 0 1 N Y N ?     ?      ?      4.138  0.595  0.758  HXT 15Y 28 
# 
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 
15Y C10 C2  SING N N 1  
15Y C2  C3  SING N N 2  
15Y C2  C1  SING N N 3  
15Y C3  C4  SING N N 4  
15Y C1  N   SING N N 5  
15Y C4  C5  DOUB Y N 6  
15Y C4  C9  SING Y N 7  
15Y C5  C6  SING Y N 8  
15Y N   C9  SING N N 9  
15Y C9  C8  DOUB Y N 10 
15Y C6  C7  DOUB Y N 11 
15Y C8  C7  SING Y N 12 
15Y C8  S   SING N N 13 
15Y S   O1  DOUB N N 14 
15Y S   O2  DOUB N N 15 
15Y C1  H1  SING N N 16 
15Y C1  H2  SING N N 17 
15Y C2  H3  SING N N 18 
15Y C3  H4  SING N N 19 
15Y C3  H5  SING N N 20 
15Y C5  H6  SING N N 21 
15Y C6  H7  SING N N 22 
15Y C7  H8  SING N N 23 
15Y C10 H9  SING N N 24 
15Y C10 H10 SING N N 25 
15Y C10 H11 SING N N 26 
15Y N   H12 SING N N 27 
15Y S   O3  SING N N 28 
15Y O3  HXT SING N N 29 
# 
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 
15Y SMILES           ACDLabs              12.01 "O=S(=O)(O)c1cccc2c1NCC(C2)C"                                                                              
15Y InChI            InChI                1.03  "InChI=1S/C10H13NO3S/c1-7-5-8-3-2-4-9(15(12,13)14)10(8)11-6-7/h2-4,7,11H,5-6H2,1H3,(H,12,13,14)/t7-/m0/s1" 
15Y InChIKey         InChI                1.03  HDGVSYYMMRPVBX-ZETCQYMHSA-N                                                                                
15Y SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1CNc2c(C1)cccc2[S](O)(=O)=O"                                                                       
15Y SMILES           CACTVS               3.370 "C[CH]1CNc2c(C1)cccc2[S](O)(=O)=O"                                                                         
15Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1Cc2cccc(c2NC1)S(=O)(=O)O"                                                                          
15Y SMILES           "OpenEye OEToolkits" 1.7.6 "CC1Cc2cccc(c2NC1)S(=O)(=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 
15Y "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid" 
15Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic 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 
15Y "Create component" 2012-10-16 RCSB 
15Y "Initial release"  2013-03-13 RCSB 
# 
