data_1C2
# 
_chem_comp.id                                    1C2 
_chem_comp.name                                  "3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-02 
_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                        385.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1C2 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2F6T 
_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 
1C2 O6   O6   O 0 1 N N N -10.289 46.983 46.308 -5.731 -0.804 -0.684 O6   1C2 1  
1C2 S1   S1   S 0 1 N N N -9.150  47.634 46.971 -5.661 0.361  0.126  S1   1C2 2  
1C2 O4   O4   O 0 1 N N N -8.061  46.676 47.153 -5.531 -0.139 1.558  O4   1C2 3  
1C2 O5   O5   O 0 1 N N N -8.760  48.929 46.364 -6.634 1.396  0.165  O5   1C2 4  
1C2 N3   N3   N 0 1 N N N -9.698  48.046 48.444 -4.233 1.100  -0.271 N3   1C2 5  
1C2 C15  C15  C 0 1 Y N N -10.295 47.133 49.273 -3.055 0.353  -0.342 C15  1C2 6  
1C2 C16  C16  C 0 1 Y N N -9.524  46.391 50.172 -3.046 -0.877 -0.988 C16  1C2 7  
1C2 C14  C14  C 0 1 Y N N -11.684 46.959 49.273 -1.889 0.832  0.233  C14  1C2 8  
1C2 C13  C13  C 0 1 Y N N -12.319 46.053 50.131 -0.717 0.094  0.166  C13  1C2 9  
1C2 C12  C12  C 0 1 N N N -13.825 45.876 50.112 0.510  0.662  0.835  C12  1C2 10 
1C2 N2   N2   N 0 1 N N N -14.371 45.304 51.359 1.691  -0.116 0.445  N2   1C2 11 
1C2 C7   C7   C 0 1 N N N -15.675 45.064 51.465 2.844  0.488  0.096  C7   1C2 12 
1C2 O3   O3   O 0 1 N N N -16.255 44.592 52.433 3.772  -0.172 -0.328 O3   1C2 13 
1C2 O2   O2   O 0 1 N N N -16.398 45.430 50.275 2.968  1.823  0.218  O2   1C2 14 
1C2 C8   C8   C 0 1 N N N -17.814 45.451 50.041 4.211  2.474  -0.157 C8   1C2 15 
1C2 C11  C11  C 0 1 N N N -18.009 45.661 48.541 4.499  2.210  -1.637 C11  1C2 16 
1C2 C10  C10  C 0 1 N N N -18.464 46.578 50.835 4.088  3.981  0.077  C10  1C2 17 
1C2 C9   C9   C 0 1 N N N -18.363 44.082 50.406 5.355  1.918  0.692  C9   1C2 18 
1C2 C4   C4   C 0 1 N N S -13.495 44.984 52.480 1.566  -1.583 0.448  C4   1C2 19 
1C2 C5   C5   C 0 1 N N N -13.276 46.175 53.368 2.895  -2.209 0.114  C5   1C2 20 
1C2 O1   O1   O 0 1 N N N -12.468 46.137 54.277 3.155  -2.504 -1.033 O1   1C2 21 
1C2 N1   N1   N 0 1 N N N -13.998 47.264 53.128 3.795  -2.442 1.090  N1   1C2 22 
1C2 C6   C6   C 0 1 N N N -13.835 48.455 53.955 5.087  -3.051 0.765  C6   1C2 23 
1C2 C3   C3   C 0 1 N N N -12.218 44.343 51.928 0.532  -1.969 -0.608 C3   1C2 24 
1C2 C2   C2   C 0 1 Y N N -11.538 45.319 50.999 -0.706 -1.121 -0.483 C2   1C2 25 
1C2 C1   C1   C 0 1 Y N N -10.151 45.474 51.030 -1.878 -1.604 -1.056 C1   1C2 26 
1C2 HO6  HO6  H 0 1 N N N -10.997 47.606 46.190 ?      ?      ?      HO6  1C2 27 
1C2 HN3  HN3  H 0 1 N N N -10.340 48.831 48.330 -4.215 2.053  -0.454 HN3  1C2 28 
1C2 H16  H16  H 0 1 N N N -8.430  46.528 50.204 -3.950 -1.261 -1.436 H16  1C2 29 
1C2 H14  H14  H 0 1 N N N -12.297 47.554 48.575 -1.892 1.788  0.735  H14  1C2 30 
1C2 H121 1H12 H 0 0 N N N -14.139 45.270 49.231 0.642  1.699  0.529  H121 1C2 31 
1C2 H122 2H12 H 0 0 N N N -14.331 46.839 49.866 0.388  0.615  1.917  H122 1C2 32 
1C2 H111 1H11 H 0 0 N N N -17.471 44.909 47.918 3.683  2.606  -2.242 H111 1C2 33 
1C2 H112 2H11 H 0 0 N N N -19.109 45.677 48.359 5.431  2.699  -1.918 H112 1C2 34 
1C2 H113 3H11 H 0 0 N N N -17.485 46.565 48.152 4.586  1.136  -1.803 H113 1C2 35 
1C2 H101 1H10 H 0 0 N N N -17.992 47.565 50.619 3.883  4.170  1.131  H101 1C2 36 
1C2 H102 2H10 H 0 0 N N N -19.564 46.594 50.653 5.021  4.470  -0.205 H102 1C2 37 
1C2 H103 3H10 H 0 0 N N N -18.223 46.514 51.922 3.273  4.378  -0.528 H103 1C2 38 
1C2 H91  1H9  H 0 1 N N N -18.100 43.772 51.444 5.443  0.844  0.525  H91  1C2 39 
1C2 H92  2H9  H 0 1 N N N -19.463 44.098 50.224 6.288  2.406  0.410  H92  1C2 40 
1C2 H93  3H9  H 0 1 N N N -17.847 43.251 49.870 5.150  2.106  1.746  H93  1C2 41 
1C2 H4   H4   H 0 1 N N N -13.971 44.237 53.157 1.235  -1.922 1.430  H4   1C2 42 
1C2 HN1  HN1  H 0 1 N N N -14.647 47.189 52.345 3.587  -2.206 2.008  HN1  1C2 43 
1C2 H61  1H6  H 0 1 N N N -12.757 48.741 53.948 5.622  -2.414 0.061  H61  1C2 44 
1C2 H62  2H6  H 0 1 N N N -14.441 49.369 53.754 5.676  -3.160 1.676  H62  1C2 45 
1C2 H63  3H6  H 0 1 N N N -13.984 48.164 55.021 4.925  -4.031 0.318  H63  1C2 46 
1C2 H31  1H3  H 0 1 N N N -12.414 43.360 51.441 0.963  -1.830 -1.600 H31  1C2 47 
1C2 H32  2H3  H 0 1 N N N -11.540 43.985 52.737 0.263  -3.018 -0.480 H32  1C2 48 
1C2 H1   H1   H 0 1 N N N -9.550  44.872 51.733 -1.871 -2.560 -1.560 H1   1C2 49 
# 
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 
1C2 O6  S1   SING N N 1  
1C2 O6  HO6  SING N N 2  
1C2 S1  O4   DOUB N N 3  
1C2 S1  O5   DOUB N N 4  
1C2 S1  N3   SING N N 5  
1C2 N3  C15  SING N N 6  
1C2 N3  HN3  SING N N 7  
1C2 C15 C16  SING Y N 8  
1C2 C15 C14  DOUB Y N 9  
1C2 C16 C1   DOUB Y N 10 
1C2 C16 H16  SING N N 11 
1C2 C14 C13  SING Y N 12 
1C2 C14 H14  SING N N 13 
1C2 C13 C12  SING N N 14 
1C2 C13 C2   DOUB Y N 15 
1C2 C12 N2   SING N N 16 
1C2 C12 H121 SING N N 17 
1C2 C12 H122 SING N N 18 
1C2 N2  C7   SING N N 19 
1C2 N2  C4   SING N N 20 
1C2 C7  O3   DOUB N N 21 
1C2 C7  O2   SING N N 22 
1C2 O2  C8   SING N N 23 
1C2 C8  C11  SING N N 24 
1C2 C8  C10  SING N N 25 
1C2 C8  C9   SING N N 26 
1C2 C11 H111 SING N N 27 
1C2 C11 H112 SING N N 28 
1C2 C11 H113 SING N N 29 
1C2 C10 H101 SING N N 30 
1C2 C10 H102 SING N N 31 
1C2 C10 H103 SING N N 32 
1C2 C9  H91  SING N N 33 
1C2 C9  H92  SING N N 34 
1C2 C9  H93  SING N N 35 
1C2 C4  C5   SING N N 36 
1C2 C4  C3   SING N N 37 
1C2 C4  H4   SING N N 38 
1C2 C5  O1   DOUB N N 39 
1C2 C5  N1   SING N N 40 
1C2 N1  C6   SING N N 41 
1C2 N1  HN1  SING N N 42 
1C2 C6  H61  SING N N 43 
1C2 C6  H62  SING N N 44 
1C2 C6  H63  SING N N 45 
1C2 C3  C2   SING N N 46 
1C2 C3  H31  SING N N 47 
1C2 C3  H32  SING N N 48 
1C2 C2  C1   SING Y N 49 
1C2 C1  H1   SING N N 50 
# 
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 
1C2 SMILES           ACDLabs              10.04 O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2                                                                                                               
1C2 InChI            InChI                1.02b InChI=1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1/f/h17,22H 
1C2 InChIKey         InChI                1.02b PPSSYXOFPICMQD-BBNTUNKRDY                                                                                                                                          
1C2 SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C                                                                                                            
1C2 SMILES           CACTVS               3.341 CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C                                                                                                              
1C2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1Cc2cc(ccc2C[C@H]1C(=O)NC)NS(=O)(=O)O                                                                                                               
1C2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(=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 
1C2 "SYSTEMATIC NAME" ACDLabs              10.04 "[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid"           
1C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid" 
# 
