data_UN7
# 
_chem_comp.id                                    UN7 
_chem_comp.name                                  "3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O7 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                        461.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UN7 
_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        2F71 
_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 
UN7 O53  O53  O 0 1 N N N 41.515 16.939 11.398 6.578  -1.508 -0.728 O53  UN7 1  
UN7 S33  S33  S 0 1 N N N 42.431 15.971 12.000 5.988  -2.351 0.251  S33  UN7 2  
UN7 O51  O51  O 0 1 N N N 42.362 14.651 11.336 6.226  -1.663 1.587  O51  UN7 3  
UN7 O52  O52  O 0 1 N N N 43.799 16.441 12.140 6.310  -3.720 0.460  O52  UN7 4  
UN7 N9   N9   N 0 1 N N N 41.757 15.735 13.457 4.359  -2.312 -0.043 N9   UN7 5  
UN7 C5   C5   C 0 1 Y N N 42.281 14.842 14.353 3.714  -1.089 -0.241 C5   UN7 6  
UN7 C4   C4   C 0 1 Y N N 43.359 15.117 15.192 4.279  -0.127 -1.069 C4   UN7 7  
UN7 C2   C2   C 0 1 Y N N 41.735 13.561 14.409 2.507  -0.826 0.388  C2   UN7 8  
UN7 C6   C6   C 0 1 Y N N 42.226 12.591 15.279 1.863  0.387  0.196  C6   UN7 9  
UN7 C3   C3   C 0 1 Y N N 43.293 12.863 16.095 2.420  1.337  -0.633 C3   UN7 10 
UN7 C7   C7   C 0 1 N N N 43.781 11.770 17.030 1.770  2.669  -0.901 C7   UN7 11 
UN7 C1   C1   C 0 1 Y N N 43.871 14.137 16.050 3.633  1.075  -1.261 C1   UN7 12 
UN7 C19  C19  C 0 1 N N N 41.611 11.224 15.335 0.567  0.618  0.931  C19  UN7 13 
UN7 N15  N15  N 0 1 N N N 41.880 10.440 16.535 -0.088 1.824  0.413  N15  UN7 14 
UN7 C13  C13  C 0 1 N N S 42.614 10.992 17.680 0.757  3.010  0.192  C13  UN7 15 
UN7 C16  C16  C 0 1 N N N 41.732 11.886 18.509 -0.097 4.170  -0.250 C16  UN7 16 
UN7 N27  N27  N 0 1 N N N 40.427 11.716 18.400 -0.688 4.959  0.669  N27  UN7 17 
UN7 C28  C28  C 0 1 N N N 39.405 12.484 19.098 -1.518 6.087  0.241  C28  UN7 18 
UN7 O26  O26  O 0 1 N N N 42.183 12.775 19.211 -0.253 4.393  -1.431 O26  UN7 19 
UN7 C20  C20  C 0 1 N N N 41.428 9.181  16.611 -1.409 1.847  0.149  C20  UN7 20 
UN7 O21  O21  O 0 1 N N N 41.665 8.523  17.630 -1.906 2.820  -0.377 O21  UN7 21 
UN7 C22  C22  C 0 1 N N N 40.681 8.460  15.504 -2.269 0.662  0.508  C22  UN7 22 
UN7 C25  C25  C 0 1 N N N 39.919 7.181  15.853 -3.718 0.943  0.105  C25  UN7 23 
UN7 C35  C35  C 0 1 Y N N 39.050 6.760  14.689 -4.578 -0.241 0.463  C35  UN7 24 
UN7 C39  C39  C 0 1 Y N N 37.734 7.195  14.521 -4.768 -1.255 -0.452 C39  UN7 25 
UN7 C42  C42  C 0 1 Y N N 36.979 6.825  13.406 -5.562 -2.355 -0.116 C42  UN7 26 
UN7 C46  C46  C 0 1 N N N 35.562 7.266  13.168 -5.765 -3.447 -1.089 C46  UN7 27 
UN7 O49  O49  O 0 1 N N N 35.214 8.133  12.321 -6.535 -4.504 -0.764 O49  UN7 28 
UN7 O48  O48  O 0 1 N N N 34.739 6.674  13.909 -5.239 -3.393 -2.183 O48  UN7 29 
UN7 C38  C38  C 0 1 Y N N 37.556 5.987  12.465 -6.165 -2.414 1.141  C38  UN7 30 
UN7 C41  C41  C 0 1 Y N N 38.866 5.550  12.610 -5.970 -1.390 2.045  C41  UN7 31 
UN7 C40  C40  C 0 1 Y N N 39.613 5.941  13.719 -5.179 -0.306 1.708  C40  UN7 32 
UN7 H53  H53  H 0 1 N N N 41.559 17.787 11.824 ?      ?      ?      H53  UN7 33 
UN7 HN9  HN9  H 0 1 N N N 40.776 15.496 13.313 3.852  -3.138 -0.078 HN9  UN7 34 
UN7 H4   H4   H 0 1 N N N 43.812 16.122 15.177 5.221  -0.320 -1.561 H4   UN7 35 
UN7 H2   H2   H 0 1 N N N 40.891 13.308 13.746 2.065  -1.572 1.032  H2   UN7 36 
UN7 H71  1H7  H 0 1 N N N 44.472 12.180 17.803 1.260  2.631  -1.863 H71  UN7 37 
UN7 H72  2H7  H 0 1 N N N 44.486 11.080 16.510 2.537  3.442  -0.932 H72  UN7 38 
UN7 H1   H1   H 0 1 N N N 44.735 14.370 16.695 4.072  1.821  -1.906 H1   UN7 39 
UN7 H191 1H19 H 0 0 N N N 41.907 10.642 14.432 -0.089 -0.240 0.787  H191 UN7 40 
UN7 H192 2H19 H 0 0 N N N 40.510 11.301 15.175 0.770  0.745  1.994  H192 UN7 41 
UN7 H13  H13  H 0 1 N N N 42.974 10.208 18.386 1.281  3.266  1.112  H13  UN7 42 
UN7 H27  H27  H 0 1 N N N 40.200 10.962 17.752 -0.563 4.781  1.615  H27  UN7 43 
UN7 H281 1H28 H 0 0 N N N 39.604 13.557 18.867 -1.908 6.606  1.117  H281 UN7 44 
UN7 H282 2H28 H 0 0 N N N 38.303 12.341 19.006 -0.917 6.777  -0.352 H282 UN7 45 
UN7 H283 3H28 H 0 0 N N N 39.643 12.411 20.185 -2.348 5.719  -0.363 H283 UN7 46 
UN7 H221 1H22 H 0 0 N N N 41.389 8.244  14.670 -1.910 -0.221 -0.021 H221 UN7 47 
UN7 H222 2H22 H 0 0 N N N 39.982 9.176  15.012 -2.218 0.488  1.582  H222 UN7 48 
UN7 H251 1H25 H 0 0 N N N 39.332 7.289  16.795 -4.077 1.826  0.634  H251 UN7 49 
UN7 H252 2H25 H 0 0 N N N 40.603 6.364  16.180 -3.769 1.117  -0.970 H252 UN7 50 
UN7 H39  H39  H 0 1 N N N 37.280 7.846  15.287 -4.299 -1.203 -1.423 H39  UN7 51 
UN7 H49  H49  H 0 1 N N N 34.318 8.412  12.171 -6.668 -5.219 -1.401 H49  UN7 52 
UN7 H38  H38  H 0 1 N N N 36.966 5.664  11.591 -6.782 -3.260 1.406  H38  UN7 53 
UN7 H41  H41  H 0 1 N N N 39.313 4.893  11.845 -6.436 -1.435 3.019  H41  UN7 54 
UN7 H40  H40  H 0 1 N N N 40.656 5.600  13.830 -5.030 0.492  2.419  H40  UN7 55 
# 
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 
UN7 O53 S33  SING N N 1  
UN7 O53 H53  SING N N 2  
UN7 S33 O51  DOUB N N 3  
UN7 S33 O52  DOUB N N 4  
UN7 S33 N9   SING N N 5  
UN7 N9  C5   SING N N 6  
UN7 N9  HN9  SING N N 7  
UN7 C5  C4   SING Y N 8  
UN7 C5  C2   DOUB Y N 9  
UN7 C4  C1   DOUB Y N 10 
UN7 C4  H4   SING N N 11 
UN7 C2  C6   SING Y N 12 
UN7 C2  H2   SING N N 13 
UN7 C6  C3   DOUB Y N 14 
UN7 C6  C19  SING N N 15 
UN7 C3  C7   SING N N 16 
UN7 C3  C1   SING Y N 17 
UN7 C7  C13  SING N N 18 
UN7 C7  H71  SING N N 19 
UN7 C7  H72  SING N N 20 
UN7 C1  H1   SING N N 21 
UN7 C19 N15  SING N N 22 
UN7 C19 H191 SING N N 23 
UN7 C19 H192 SING N N 24 
UN7 N15 C13  SING N N 25 
UN7 N15 C20  SING N N 26 
UN7 C13 C16  SING N N 27 
UN7 C13 H13  SING N N 28 
UN7 C16 N27  SING N N 29 
UN7 C16 O26  DOUB N N 30 
UN7 N27 C28  SING N N 31 
UN7 N27 H27  SING N N 32 
UN7 C28 H281 SING N N 33 
UN7 C28 H282 SING N N 34 
UN7 C28 H283 SING N N 35 
UN7 C20 O21  DOUB N N 36 
UN7 C20 C22  SING N N 37 
UN7 C22 C25  SING N N 38 
UN7 C22 H221 SING N N 39 
UN7 C22 H222 SING N N 40 
UN7 C25 C35  SING N N 41 
UN7 C25 H251 SING N N 42 
UN7 C25 H252 SING N N 43 
UN7 C35 C39  DOUB Y N 44 
UN7 C35 C40  SING Y N 45 
UN7 C39 C42  SING Y N 46 
UN7 C39 H39  SING N N 47 
UN7 C42 C46  SING N N 48 
UN7 C42 C38  DOUB Y N 49 
UN7 C46 O49  SING N N 50 
UN7 C46 O48  DOUB N N 51 
UN7 O49 H49  SING N N 52 
UN7 C38 C41  SING Y N 53 
UN7 C38 H38  SING N N 54 
UN7 C41 C40  DOUB Y N 55 
UN7 C41 H41  SING N N 56 
UN7 C40 H40  SING N N 57 
# 
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 
UN7 SMILES           ACDLabs              10.04 O=C(O)c1cc(ccc1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3 
UN7 InChI            InChI                1.02b 
InChI=1/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1/f/h22,27,29H 
UN7 InChIKey         InChI                1.02b AQIMGTQPGXDDPP-OLULBFAJDC 
UN7 SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O 
UN7 SMILES           CACTVS               3.341 CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O 
UN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)NS(=O)(=O)O 
UN7 SMILES           "OpenEye OEToolkits" 1.5.0 CNC(=O)C1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)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 
UN7 "SYSTEMATIC NAME" ACDLabs              10.04 "3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid"  
UN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]benzoic acid" 
# 
