data_1OJ
# 
_chem_comp.id                                    1OJ 
_chem_comp.name                                  "(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 N4 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-11 
_chem_comp.pdbx_modified_date                    2013-07-19 
_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                        598.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1OJ 
_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        4JYV 
_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 
1OJ C13 C13 C 0 1 N N N 7.183  38.275 24.317 -0.410 1.117  1.347  C13 1OJ 1  
1OJ C18 C18 C 0 1 Y N N 3.812  36.265 25.101 1.381  -3.031 0.547  C18 1OJ 2  
1OJ C17 C17 C 0 1 Y N N 5.174  36.431 24.926 1.385  -1.778 1.139  C17 1OJ 3  
1OJ C16 C16 C 0 1 Y N N 5.921  37.175 25.834 1.002  -0.668 0.410  C16 1OJ 4  
1OJ C19 C19 C 0 1 Y N N 3.166  36.880 26.205 0.991  -3.168 -0.782 C19 1OJ 5  
1OJ C20 C20 C 0 1 Y N N 3.926  37.588 27.135 0.608  -2.051 -1.507 C20 1OJ 6  
1OJ C21 C21 C 0 1 Y N N 5.290  37.730 26.940 0.614  -0.804 -0.910 C21 1OJ 7  
1OJ C24 C24 C 0 1 N N N 3.675  35.085 23.023 2.151  -3.908 2.619  C24 1OJ 8  
1OJ C12 C12 C 0 1 N N R 7.386  37.460 25.534 1.007  0.694  1.056  C12 1OJ 9  
1OJ C34 C34 C 0 1 Y N N 4.297  38.929 20.659 -4.973 -1.266 0.540  C34 1OJ 10 
1OJ C27 C27 C 0 1 N N N 1.376  36.205 28.636 -0.048 -5.899 -2.952 C27 1OJ 11 
1OJ C33 C33 C 0 1 Y N N 5.359  39.585 21.270 -4.181 -0.776 1.561  C33 1OJ 12 
1OJ C1  C1  C 0 1 Y N N 10.345 32.346 29.531 7.009  3.617  -1.782 C1  1OJ 13 
1OJ N2  N2  N 0 1 Y N N 9.982  33.020 30.628 7.726  2.901  -0.928 N2  1OJ 14 
1OJ C3  C3  C 0 1 Y N N 9.395  34.193 30.458 7.184  2.096  -0.043 C3  1OJ 15 
1OJ C4  C4  C 0 1 Y N N 9.123  34.760 29.195 5.788  1.969  0.025  C4  1OJ 16 
1OJ C5  C5  C 0 1 Y N N 9.542  34.035 28.055 4.994  2.724  -0.878 C5  1OJ 17 
1OJ C6  C6  C 0 1 Y N N 10.170 32.799 28.259 5.648  3.569  -1.795 C6  1OJ 18 
1OJ C7  C7  C 0 1 Y N N 8.430  35.967 29.017 5.164  1.121  0.954  C7  1OJ 19 
1OJ C8  C8  C 0 1 Y N N 8.161  36.438 27.774 3.808  1.031  0.981  C8  1OJ 20 
1OJ C9  C9  C 0 1 Y N N 8.565  35.739 26.636 3.017  1.773  0.094  C9  1OJ 21 
1OJ C10 C10 C 0 1 Y N N 9.263  34.558 26.769 3.598  2.619  -0.828 C10 1OJ 22 
1OJ N11 N11 N 0 1 N N N 8.190  36.254 25.401 1.629  1.662  0.149  N11 1OJ 23 
1OJ O14 O14 O 0 1 N N N 7.166  37.789 23.193 -0.980 1.882  0.599  O14 1OJ 24 
1OJ N15 N15 N 0 1 N N N 6.950  39.595 24.593 -1.046 0.640  2.435  N15 1OJ 25 
1OJ O22 O22 O 0 1 N N N 1.785  36.887 26.205 0.986  -4.395 -1.368 O22 1OJ 26 
1OJ O23 O23 O 0 1 N N N 3.086  35.427 24.288 1.764  -4.123 1.261  O23 1OJ 27 
1OJ C25 C25 C 0 1 N N N 2.846  34.213 22.397 2.545  -5.242 3.256  C25 1OJ 28 
1OJ C26 C26 C 0 1 N N N 0.983  36.140 27.183 0.460  -4.479 -2.694 C26 1OJ 29 
1OJ C28 C28 C 0 1 N N N -0.423 36.595 26.946 1.559  -4.139 -3.702 C28 1OJ 30 
1OJ S29 S29 S 0 1 N N N 6.609  40.699 23.440 -2.603 1.104  2.755  S29 1OJ 31 
1OJ O30 O30 O 0 1 N N N 6.186  41.916 24.063 -2.994 0.412  3.933  O30 1OJ 32 
1OJ O31 O31 O 0 1 N N N 7.749  40.703 22.576 -2.631 2.520  2.640  O31 1OJ 33 
1OJ C32 C32 C 0 1 Y N N 5.230  39.995 22.589 -3.612 0.479  1.453  C32 1OJ 34 
1OJ C35 C35 C 0 1 Y N N 3.113  38.689 21.344 -5.194 -0.502 -0.591 C35 1OJ 35 
1OJ C36 C36 C 0 1 Y N N 2.991  39.124 22.657 -4.624 0.753  -0.699 C36 1OJ 36 
1OJ C37 C37 C 0 1 Y N N 4.048  39.771 23.284 -3.833 1.243  0.323  C37 1OJ 37 
1OJ S38 S38 S 0 1 N N N 1.450  38.912 23.506 -4.906 1.727  -2.140 S38 1OJ 38 
1OJ O39 O39 O 0 1 N N N 1.591  39.476 24.817 -3.820 2.639  -2.226 O39 1OJ 39 
1OJ O40 O40 O 0 1 N N N 1.070  37.534 23.388 -5.241 0.818  -3.180 O40 1OJ 40 
1OJ N41 N41 N 0 1 N N N 0.334  39.772 22.742 -6.261 2.637  -1.860 N41 1OJ 41 
1OJ H1  H1  H 0 1 N N N 5.663  35.978 24.076 1.687  -1.670 2.170  H1  1OJ 42 
1OJ H2  H2  H 0 1 N N N 3.454  38.024 28.003 0.305  -2.155 -2.538 H2  1OJ 43 
1OJ H3  H3  H 0 1 N N N 5.874  38.283 27.661 0.315  0.066  -1.476 H3  1OJ 44 
1OJ H4  H4  H 0 1 N N N 4.657  34.617 23.183 3.001  -3.225 2.651  H4  1OJ 45 
1OJ H5  H5  H 0 1 N N N 3.796  35.991 22.410 1.317  -3.474 3.171  H5  1OJ 46 
1OJ H6  H6  H 0 1 N N N 7.796  38.094 26.334 1.572  0.652  1.987  H6  1OJ 47 
1OJ H7  H7  H 0 1 N N N 4.394  38.601 19.635 -5.414 -2.248 0.622  H7  1OJ 48 
1OJ H8  H8  H 0 1 N N N 0.680  35.596 29.232 -0.832 -6.141 -2.234 H8  1OJ 49 
1OJ H9  H9  H 0 1 N N N 2.398  35.817 28.757 -0.450 -5.963 -3.963 H9  1OJ 50 
1OJ H10 H10 H 0 1 N N N 1.337  37.249 28.980 0.775  -6.605 -2.843 H10 1OJ 51 
1OJ H11 H11 H 0 1 N N N 6.272  39.773 20.725 -4.008 -1.373 2.444  H11 1OJ 52 
1OJ H12 H12 H 0 1 N N N 10.807 31.379 29.663 7.518  4.260  -2.485 H12 1OJ 53 
1OJ H13 H13 H 0 1 N N N 9.107  34.749 31.338 7.811  1.533  0.632  H13 1OJ 54 
1OJ H14 H14 H 0 1 N N N 10.511 32.213 27.418 5.082  4.161  -2.499 H14 1OJ 55 
1OJ H15 H15 H 0 1 N N N 8.107  36.528 29.881 5.759  0.542  1.645  H15 1OJ 56 
1OJ H16 H16 H 0 1 N N N 7.625  37.369 27.663 3.332  0.377  1.697  H16 1OJ 57 
1OJ H17 H17 H 0 1 N N N 9.598  34.029 25.889 2.983  3.188  -1.509 H17 1OJ 58 
1OJ H18 H18 H 0 1 N N N 7.658  35.563 24.912 1.074  2.226  -0.412 H18 1OJ 59 
1OJ H19 H19 H 0 1 N N N 6.991  39.897 25.545 -0.591 0.024  3.032  H19 1OJ 60 
1OJ H20 H20 H 0 1 N N N 3.274  33.934 21.423 1.696  -5.924 3.224  H20 1OJ 61 
1OJ H21 H21 H 0 1 N N N 2.726  33.312 23.017 3.380  -5.675 2.704  H21 1OJ 62 
1OJ H22 H22 H 0 1 N N N 1.865  34.686 22.244 2.841  -5.077 4.292  H22 1OJ 63 
1OJ H23 H23 H 0 1 N N N 1.026  35.080 26.893 -0.364 -3.773 -2.803 H23 1OJ 64 
1OJ H24 H24 H 0 1 N N N -1.098 36.079 27.644 1.921  -3.128 -3.518 H24 1OJ 65 
1OJ H25 H25 H 0 1 N N N -0.489 37.681 27.107 2.383  -4.845 -3.592 H25 1OJ 66 
1OJ H26 H26 H 0 1 N N N -0.715 36.359 25.912 1.158  -4.203 -4.713 H26 1OJ 67 
1OJ H27 H27 H 0 1 N N N 2.298  38.171 20.862 -5.812 -0.885 -1.389 H27 1OJ 68 
1OJ H28 H28 H 0 1 N N N 3.951  40.099 24.308 -3.388 2.224  0.238  H28 1OJ 69 
1OJ H29 H29 H 0 1 N N N -0.545 39.666 23.206 -6.356 3.507  -2.279 H29 1OJ 70 
1OJ H30 H30 H 0 1 N N N 0.597  40.737 22.744 -6.959 2.300  -1.277 H30 1OJ 71 
# 
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 
1OJ C34 C33 DOUB Y N 1  
1OJ C34 C35 SING Y N 2  
1OJ C33 C32 SING Y N 3  
1OJ C35 C36 DOUB Y N 4  
1OJ C25 C24 SING N N 5  
1OJ O31 S29 DOUB N N 6  
1OJ C32 C37 DOUB Y N 7  
1OJ C32 S29 SING N N 8  
1OJ C36 C37 SING Y N 9  
1OJ C36 S38 SING N N 10 
1OJ N41 S38 SING N N 11 
1OJ C24 O23 SING N N 12 
1OJ O14 C13 DOUB N N 13 
1OJ O40 S38 DOUB N N 14 
1OJ S29 O30 DOUB N N 15 
1OJ S29 N15 SING N N 16 
1OJ S38 O39 DOUB N N 17 
1OJ O23 C18 SING N N 18 
1OJ C13 N15 SING N N 19 
1OJ C13 C12 SING N N 20 
1OJ C17 C18 DOUB Y N 21 
1OJ C17 C16 SING Y N 22 
1OJ C18 C19 SING Y N 23 
1OJ N11 C12 SING N N 24 
1OJ N11 C9  SING N N 25 
1OJ C12 C16 SING N N 26 
1OJ C16 C21 DOUB Y N 27 
1OJ O22 C19 SING N N 28 
1OJ O22 C26 SING N N 29 
1OJ C19 C20 DOUB Y N 30 
1OJ C9  C10 DOUB Y N 31 
1OJ C9  C8  SING Y N 32 
1OJ C10 C5  SING Y N 33 
1OJ C21 C20 SING Y N 34 
1OJ C28 C26 SING N N 35 
1OJ C26 C27 SING N N 36 
1OJ C8  C7  DOUB Y N 37 
1OJ C5  C6  DOUB Y N 38 
1OJ C5  C4  SING Y N 39 
1OJ C6  C1  SING Y N 40 
1OJ C7  C4  SING Y N 41 
1OJ C4  C3  DOUB Y N 42 
1OJ C1  N2  DOUB Y N 43 
1OJ C3  N2  SING Y N 44 
1OJ C17 H1  SING N N 45 
1OJ C20 H2  SING N N 46 
1OJ C21 H3  SING N N 47 
1OJ C24 H4  SING N N 48 
1OJ C24 H5  SING N N 49 
1OJ C12 H6  SING N N 50 
1OJ C34 H7  SING N N 51 
1OJ C27 H8  SING N N 52 
1OJ C27 H9  SING N N 53 
1OJ C27 H10 SING N N 54 
1OJ C33 H11 SING N N 55 
1OJ C1  H12 SING N N 56 
1OJ C3  H13 SING N N 57 
1OJ C6  H14 SING N N 58 
1OJ C7  H15 SING N N 59 
1OJ C8  H16 SING N N 60 
1OJ C10 H17 SING N N 61 
1OJ N11 H18 SING N N 62 
1OJ N15 H19 SING N N 63 
1OJ C25 H20 SING N N 64 
1OJ C25 H21 SING N N 65 
1OJ C25 H22 SING N N 66 
1OJ C26 H23 SING N N 67 
1OJ C28 H24 SING N N 68 
1OJ C28 H25 SING N N 69 
1OJ C28 H26 SING N N 70 
1OJ C35 H27 SING N N 71 
1OJ C37 H28 SING N N 72 
1OJ N41 H29 SING N N 73 
1OJ N41 H30 SING N N 74 
# 
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 
1OJ SMILES           ACDLabs              12.01 "O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4" 
1OJ InChI            InChI                1.03  
"InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1" 
1OJ InChIKey         InChI                1.03  QHVDUHFNSHQJRC-HHHXNRCGSA-N 
1OJ SMILES_CANONICAL CACTVS               3.370 "CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O" 
1OJ SMILES           CACTVS               3.370 "CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O" 
1OJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3" 
1OJ SMILES           "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3" 
# 
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 
1OJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide" 
1OJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonyl-ethanamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1OJ "Create component" 2013-04-11 RCSB 
1OJ "Initial release"  2013-07-24 RCSB 
# 
